Gaussian 16 GINC-BERON208 GRUFOR coments ES64L-G16RevC.02 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 75 76 343 (5D, 7F) def2SVP 90 90 C1[X(C11H13BIN6)] C1[X(C11H13BIN6)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 353.8733699999999 0 2 AuxInfo=1/0/N:21,25,29,5,6,15,16,1,2,4,20,3,19,17,18,9,10,14,13/E:(1,2,3)(4,5)(6,7)(8,9)(14,15)(16,17)(18,19)/CRV:4.3,5.3,6.2,7.2,8.3,9.3,10.3,12.4,13.2,14.1,15.1,18.2,19.2/rA:32nC3C3B4C3C3C3HHNNHHN2N2C2C2N1N1I2CCHHHCHHHCHHH/rB:s1;;s3;;s5;s5;s6;s4s5;s4s6;s9;s10;s2s3;s1s3;s1;s2;s15;s16;s3;s19;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:-2.5563,-.6136,.8501;-2.658,-.5482,-.6246;-1.1068,.7715,.0705;-.524,2.2305,.1028;.3161,4.1737,.8276;.1604,4.2671,-.5209;.6882,4.8927,1.55;.371,5.0835,-1.204;-.1143,2.912,1.1802;-.3605,3.0602,-.9353;-.1646,2.5117,2.112;-.6131,2.7839,-1.8796;-1.8101,.3164,-1.1256;-1.6448,.1943,1.3095;-3.3683,-1.4645,1.6839;-3.5733,-1.3257,-1.4139;-4.0256,-2.1486,2.3465;-4.3057,-1.944,-2.0293;.9597,-.5267,-.4344;3.1139,-1.3375,.2464;3.8285,-1.6757,-1.0456;4.8313,-2.0718,-.7997;3.2974,-2.4478,-1.6204;3.9651,-.7924,-1.6856;3.7634,-.2026,1.0102;3.1848,.0708,1.9042;4.7654,-.5279,1.3448;3.8931,.6922,.3845;2.8253,-2.5489,1.1077;3.7861,-2.9749,1.4508;2.2343,-2.289,1.9972;2.2911,-3.3317,.5511; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=5_TS_tBuI.log chk=5_TS_tBuI.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 12 11 12 12 12 1 1 14 14 1 1 14 14 12 12 14 14 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 14.0030740 14.0030740 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 3 0 0 0 1 1 2 2 1 1 2 2 0 0 2 2 5 0 0 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 9 10 15 16 19 20 20 20 21 21 21 25 25 25 29 29 29 2 14 15 13 16 4 13 14 19 9 10 6 7 9 8 10 11 12 17 18 20 21 25 29 22 23 24 26 27 28 30 31 32 1.4796 1.3017 1.4418 1.3106 1.4371 1.5714 1.4603 1.4689 2.4922 1.339 1.339 1.3606 1.0851 1.3789 1.0851 1.3783 1.0154 1.0158 1.1572 1.139 2.4003 1.5147 1.5143 1.5141 1.1059 1.0993 1.0994 1.0994 1.1054 1.0995 1.1056 1.0991 1.0991 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 14 1 1 13 4 4 4 13 13 14 3 3 9 6 6 7 5 5 8 4 4 5 4 4 6 2 1 3 19 19 19 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 20 20 20 30 30 31 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 13 14 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 14 15 15 13 16 16 13 14 19 14 19 19 9 10 10 7 9 9 8 10 10 5 11 11 6 12 12 3 3 20 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 111.87 124.3125 123.8173 111.4496 124.563 123.9866 118.9998 118.907 100.3865 113.0788 94.0727 105.6575 127.0521 127.2059 105.7282 130.8069 106.2931 122.8994 130.7974 106.3258 122.876 110.8211 121.5054 127.647 110.8307 121.4528 127.7142 101.773 101.6935 149.6205 104.8862 105.9499 105.1 113.2811 113.3592 113.2312 108.5479 112.0193 112.0745 107.6232 107.7297 108.6613 111.7667 108.7157 111.9338 107.7032 108.8084 107.7453 108.6123 111.9434 111.9872 107.8947 107.7635 108.4755 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A55 A56 A57 A58 1 2 1 2 15 16 15 16 17 18 17 18 18 17 18 17 -1 -1 -2 -2 179.5899 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.4024 180.1239 179.7829 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 14 14 15 15 2 15 1 16 13 13 14 14 19 19 4 14 19 4 13 19 4 13 14 3 3 10 10 3 3 9 9 7 7 9 9 6 6 7 7 5 5 8 8 3 3 3 19 19 19 25 25 25 29 29 29 19 19 19 21 21 21 29 29 29 19 19 19 21 21 21 25 25 25 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 14 14 13 13 4 4 4 4 4 4 13 13 13 14 14 14 19 19 19 9 9 9 9 10 10 10 10 6 6 6 6 9 9 9 9 10 10 10 10 20 20 20 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 13 16 13 16 3 3 3 3 9 10 9 10 9 10 2 2 2 1 1 1 20 20 20 5 11 5 11 6 12 6 12 8 10 8 10 4 11 4 11 4 12 4 12 21 25 29 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 -0.3936 179.928 179.4391 -0.2393 -1.8706 178.2958 2.4385 -177.8809 164.5799 -13.8714 19.6887 -158.7626 -94.8083 86.7404 -150.5662 -3.7464 105.1857 150.376 3.5226 -97.9914 68.7121 -170.8117 -55.4652 -179.0029 -0.7402 -0.2843 177.9784 179.0664 -0.4244 0.3504 -179.1403 0.051 -179.6268 179.7788 0.101 0.1136 -178.0156 179.8682 1.739 -0.2857 179.1652 -179.9952 -0.5443 -159.8026 -39.7157 80.4181 -179.2148 -60.5189 61.924 65.7029 -175.6012 -53.1583 -65.109 53.5869 176.0298 61.3914 -179.8586 -60.9551 175.8377 -65.4123 53.4913 -53.2866 65.4634 -175.6331 179.6907 -61.2819 60.799 65.7132 -175.2593 -53.1784 -65.1235 53.904 175.9849 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 363 A 343 A 608 363 1553.4057654115 32 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 38 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02571 0.00001 0.00007 0.00263 0.00310 0.00369 0.00385 0.00880 0.00955 0.01074 0.01318 0.01694 0.01751 0.02155 0.02728 0.02901 0.03148 0.03414 0.04286 0.04296 0.04319 0.04404 0.04460 0.04553 0.04595 0.04607 0.04776 0.05048 0.05445 0.05644 0.05963 0.07156 0.07298 0.07465 0.07931 0.08414 0.08827 0.09837 0.10134 0.10596 0.11216 0.11873 0.11934 0.11970 0.12105 0.12131 0.12549 0.14182 0.14294 0.14394 0.15020 0.15329 0.15534 0.16979 0.17116 0.18262 0.19869 0.22947 0.24225 0.25033 0.27339 0.29566 0.30391 0.30482 0.32739 0.32931 0.33245 0.33323 0.33824 0.34625 0.34780 0.34795 0.34847 0.34865 0.34927 0.36494 0.37196 0.38067 0.38504 0.38621 0.43159 0.46065 0.47373 0.47657 0.49445 0.52844 0.60153 0.64067 1.29746 1.45617 8.507259133e-12 0.00000000e+00 Linear search 1 2 3 0.00800213 0.00002714 0.00000000 0.00001835 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.83065 2.43769 2.72693 2.43770 2.72693 2.96930 2.80385 2.80386 4.77675 2.53135 2.53135 2.57032 2.05040 2.60536 2.05040 2.60536 1.91860 1.91859 2.18657 2.18657 4.97902 2.84121 2.84118 2.84075 2.09364 2.07758 2.07800 2.07757 2.09364 2.07798 2.09353 2.07750 2.07750 1.94995 2.16621 2.16699 1.94995 2.16621 2.16700 2.06009 2.06006 1.73513 1.94599 1.80139 1.80147 2.21916 2.21921 1.84480 2.28337 1.85577 2.14402 2.28337 1.85577 2.14402 1.93415 2.12371 2.22525 1.93415 2.12372 2.22524 1.78808 1.78807 3.11076 1.79100 1.79063 1.77683 2.01768 2.01659 2.01657 1.90199 1.95396 1.95507 1.87615 1.87578 1.89765 1.95398 1.90197 1.95509 1.87619 1.89754 1.87583 1.90109 1.95506 1.95513 1.87675 1.87680 1.89579 3.12725 3.12724 3.14771 3.13547 -0.00001 -3.13422 3.13421 0.00000 -0.04117 3.10780 0.04118 -3.10780 2.78629 -0.36166 0.36157 -2.78637 -1.56771 1.56754 -2.53662 -0.06800 1.85490 2.53663 0.06799 -1.85485 3.12098 -1.03481 0.99358 3.12140 -0.00800 -0.01493 3.13885 -3.12140 0.00798 0.01493 -3.13887 0.00000 -3.13493 3.13493 0.00000 0.00940 3.13791 -3.13820 -0.00969 -0.00940 -3.13789 3.13819 0.00970 2.13609 -2.04833 0.04381 -3.12893 -1.05593 1.08103 1.22048 -2.98970 -0.85275 -1.21195 0.86106 2.99801 1.05562 3.12867 -1.08123 2.98961 -1.22053 0.85276 -0.86115 1.21191 -2.99799 -3.14134 -1.06749 1.06790 1.21648 -2.99286 -0.85747 -1.21640 0.85744 2.99283 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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2.22524 1.78807 1.78807 3.11060 1.79091 1.79075 1.77682 2.01767 2.01659 2.01657 1.90199 1.95396 1.95506 1.87616 1.87579 1.89763 1.95398 1.90198 1.95508 1.87617 1.89756 1.87582 1.90110 1.95507 1.95511 1.87677 1.87679 1.89579 3.12725 3.12724 3.14771 3.13547 -0.00000 -3.13422 3.13421 -0.00000 -0.04116 3.10781 0.04117 -3.10780 2.78635 -0.36162 0.36159 -2.78638 -1.56764 1.56758 -2.53666 -0.06798 1.85487 2.53665 0.06798 -1.85486 3.12915 -1.02664 1.00175 3.12139 -0.00801 -0.01493 3.13885 -3.12139 0.00799 0.01493 -3.13887 0.00000 -3.13493 3.13493 0.00000 0.00939 3.13791 -3.13820 -0.00968 -0.00940 -3.13789 3.13819 0.00970 2.11863 -2.06578 0.02638 -3.12889 -1.05586 1.08106 1.22044 -2.98972 -0.85280 -1.21198 0.86105 2.99797 1.05562 3.12866 -1.08124 2.98957 -1.22057 0.85271 -0.86119 1.21185 -2.99805 -3.14147 -1.06760 1.06777 1.21645 -2.99286 -0.85748 -1.21641 0.85746 2.99284 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.028671 0.008002 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.782905e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 9 10 15 16 19 20 20 20 21 21 21 25 25 25 29 29 29 2 14 15 13 16 4 13 14 19 9 10 6 7 9 8 10 11 12 17 18 20 21 25 29 22 23 24 26 27 28 30 31 32 1.4979 1.29 1.443 1.29 1.443 1.5713 1.4837 1.4837 2.5277 1.3395 1.3395 1.3602 1.085 1.3787 1.085 1.3787 1.0153 1.0153 1.1571 1.1571 2.6348 1.5035 1.5035 1.5033 1.1079 1.0994 1.0996 1.0994 1.1079 1.0996 1.1078 1.0994 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 14 1 1 13 4 4 4 13 13 14 3 3 9 6 6 7 5 5 8 4 4 5 4 4 6 2 1 3 19 19 19 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 20 20 20 30 30 31 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 13 14 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 14 15 15 13 16 16 13 14 19 14 19 19 9 10 10 7 9 9 8 10 10 5 11 11 6 12 12 3 3 20 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 111.724 124.1149 124.1597 111.7236 124.1147 124.1602 118.0343 118.0325 99.4158 111.4973 103.2118 103.2164 127.1488 127.1513 105.6992 130.8276 106.328 122.8433 130.8277 106.328 122.8432 110.8187 121.6797 127.4973 110.8186 121.6803 127.4968 102.4493 102.4491 178.2335 102.6165 102.5957 101.8049 115.6045 115.5421 115.5412 108.9761 111.9534 112.017 107.4954 107.474 108.7274 111.9549 108.9746 112.0185 107.4975 108.7208 107.4771 108.9242 112.0166 112.0209 107.5301 107.5326 108.621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 A56 A57 1 2 1 15 16 15 17 18 17 18 17 18 -1 -1 -2 179.1783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.1777 180.3505 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 14 14 15 15 2 15 1 16 13 13 14 14 19 19 4 14 19 4 13 19 4 13 14 3 3 10 10 3 3 9 9 7 7 9 9 6 6 7 7 5 5 8 8 3 3 3 19 19 19 25 25 25 29 29 29 19 19 19 21 21 21 29 29 29 19 19 19 21 21 21 25 25 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 14 14 13 13 4 4 4 4 4 4 13 13 13 14 14 14 19 19 19 9 9 9 9 10 10 10 10 6 6 6 6 9 9 9 9 10 10 10 10 20 20 20 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 13 16 13 16 3 3 3 3 9 10 9 10 9 10 2 2 2 1 1 1 20 20 20 5 11 5 11 6 12 6 12 8 10 8 10 4 11 4 11 4 12 4 12 21 25 29 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 -0.0006 -179.5776 179.5771 0.0001 -2.3588 178.0638 2.3596 -178.0637 159.6425 -20.7213 20.7163 -159.6475 -89.823 89.8132 -145.3378 -3.896 106.2777 145.3382 3.8957 -106.2751 178.8187 -59.2904 56.9282 178.8433 -0.4581 -0.8555 179.8431 -178.8432 0.4573 0.8556 -179.8439 0.0003 -179.618 179.6184 0.0001 0.5383 179.789 -179.8056 -0.555 -0.5384 -179.7881 179.8053 0.5556 122.3889 -117.3604 2.5099 -179.2746 -60.5001 61.9383 69.9281 -171.2973 -48.8589 -69.4396 49.335 171.7734 60.4824 179.2595 -61.9497 171.2919 -69.931 48.8598 -49.34 69.4371 -171.772 -179.9855 -61.1629 61.186 69.6989 -171.4784 -49.1295 -69.6948 49.1278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0224135790 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.8733699999999 AuxInfo=1/0/N:21,25,29,5,6,15,16,1,2,4,20,3,19,17,18,9,10,14,13/E:(1,2,3)(4,5)(6,7)(8,9)(14,15)(16,17)(18,19)/CRV:4.3,5.3,6.2,7.2,8.3,9.3,10.3,12.4,13.2,14.1,15.1,18.2,19.2/rA:32nC3C3B4C3C3C3HHNNHHN2N2C2C2N1N1I2CCHHHCHHHCHHH/rB:s1;;s3;;s5;s5;s6;s4s5;s4s6;s9;s10;s2s3;s1s3;s1;s2;s15;s16;s3;s19;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:-2.5563,-.6136,.8501;-2.658,-.5482,-.6246;-1.1068,.7715,.0705;-.524,2.2305,.1028;.3161,4.1737,.8276;.1604,4.2671,-.5209;.6882,4.8927,1.55;.371,5.0835,-1.204;-.1143,2.912,1.1802;-.3605,3.0602,-.9353;-.1646,2.5117,2.112;-.6131,2.7839,-1.8796;-1.8101,.3164,-1.1256;-1.6449,.1943,1.3095;-3.3683,-1.4645,1.6839;-3.5733,-1.3257,-1.4139;-4.0256,-2.1486,2.3465;-4.3057,-1.944,-2.0293;.9597,-.5267,-.4344;3.1139,-1.3375,.2464;3.8285,-1.6757,-1.0456;4.8313,-2.0718,-.7997;3.2974,-2.4478,-1.6204;3.9651,-.7924,-1.6856;3.7634,-.2026,1.0102;3.1848,.0708,1.9042;4.7654,-.5279,1.3448;3.8931,.6922,.3845;2.8253,-2.5489,1.1077;3.7861,-2.9749,1.4508;2.2343,-2.289,1.9972;2.2911,-3.3317,.5511; 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AuxInfo=1/0/N:5,6,15,16,1,2,4,3,19,17,18,9,10,14,13;21,25,29,20/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.4,10.1,11.1,14.2,15.2;4.3/rA:32nC3C3B4C3C3C3HHNNHHN2N2C2C2N1N1IC3CHHHCHHHCHHH/rB:s1;;s3;;s5;s5;s6;s4s5;s4s6;s9;s10;s2s3;s1s3;s1;s2;s15;s16;s3;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:-2.5684,-.9882,.7491;-2.5687,-.988,-.7488;-1.2761,.5801,0;-1.043,2.134,.0002;-.6987,4.2379,.6805;-.6989,4.2381,-.6797;-.567,5.0482,1.3899;-.5675,5.0486,-1.389;-.9194,2.9333,1.0679;-.9198,2.9336,-1.0674;-.9775,2.5712,2.0147;-.9781,2.5717,-2.0142;-1.8341,-.0413,-1.2263;-1.8336,-.0415,1.2265;-3.3077,-1.9266,1.5585;-3.3083,-1.9263,-1.5581;-3.9115,-2.6822,2.1937;-3.9123,-2.6817,-2.1932;1.1287,-.1988,-.0006;3.6091,-1.0876,.0003;4.1751,-.4828,-1.2544;5.2293,-.805,-1.3658;3.6319,-.8133,-2.1513;4.1675,.6163,-1.222;4.1537,-.5381,1.2895;3.5956,-.9069,2.1619;5.206,-.8653,1.4045;4.1462,.5614,1.3048;3.4024,-2.5762,-.0337;4.391,-3.0762,-.0363;2.8515,-2.936,.847;2.8665,-2.8973,-.9383; 0.3153806 0.2105216 0.1539949 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 360 360 360 360 360 MxSgAt= 32 MxSgA2= 32. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 359 359 359 359 359 MxSgAt= 32 MxSgA2= 32. 1 0.7773 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 9642 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 93 vectors produced by pass 0 Test12= 4.08D-14 1.01D-09 XBig12= 2.08D-01 1.34D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 4.08D-14 1.01D-09 XBig12= 4.41D-02 5.15D-02. 93 vectors produced by pass 2 Test12= 4.08D-14 1.01D-09 XBig12= 3.58D-03 1.33D-02. 93 vectors produced by pass 3 Test12= 4.08D-14 1.01D-09 XBig12= 1.39D-04 2.07D-03. 93 vectors produced by pass 4 Test12= 4.08D-14 1.01D-09 XBig12= 4.04D-06 3.49D-04. 93 vectors produced by pass 5 Test12= 4.08D-14 1.01D-09 XBig12= 5.43D-08 3.26D-05. 93 vectors produced by pass 6 Test12= 4.08D-14 1.01D-09 XBig12= 4.99D-10 2.14D-06. 71 vectors produced by pass 7 Test12= 4.08D-14 1.01D-09 XBig12= 4.70D-12 2.83D-07. 31 vectors produced by pass 8 Test12= 4.08D-14 1.01D-09 XBig12= 4.48D-14 3.05D-08. 4 vectors produced by pass 9 Test12= 4.08D-14 1.01D-09 XBig12= 6.94D-16 2.53D-09. 4 vectors produced by pass 10 Test12= 4.08D-14 1.01D-09 XBig12= 1.88D-15 3.62D-09. 4 vectors produced by pass 11 Test12= 4.08D-14 1.01D-09 XBig12= 1.57D-15 5.39D-09. 2 vectors produced by pass 12 Test12= 4.08D-14 1.01D-09 XBig12= 1.13D-15 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 5.40D-16 Solved reduced A of dimension 767 with 99 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 300.289 21.521 226.413 12.244 -5.212 209.605 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C B C C C H H N N H H N N C C N N I C C H H H C H H H C H H H 13 13 11 13 13 13 1 1 14 14 1 1 14 14 13 13 14 14 127 13 13 1 1 1 13 1 1 1 13 1 1 1 0.00864 0.03389 0.05537 -0.01989 -0.00014 -0.00078 -0.00016 -0.00012 0.00830 0.00932 -0.00049 -0.00051 -0.01607 0.00686 -0.01761 -0.02696 0.01303 0.02025 0.00027 0.09880 -0.00202 0.00740 0.00123 0.00107 -0.00978 0.00055 0.00361 0.00060 -0.00811 0.00485 0.00069 0.00079 9.71614 38.10339 79.42515 -22.36147 -0.16194 -0.87633 -0.70548 -0.51787 2.68068 3.01022 -2.18544 -2.29266 -5.19317 2.21564 -19.79523 -30.30569 4.20901 6.54391 0.24022 111.07073 -2.26831 33.08660 5.51069 4.80504 -10.99352 2.44181 16.12193 2.66660 -9.11300 21.69264 3.09184 3.53760 3.46696 13.59624 28.34087 -7.97913 -0.05779 -0.31270 -0.25173 -0.18479 0.95653 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0.9782 0.0095 -0.0161 0.0022 0.0138 -2.155 0.297 1.858 -0.769 0.106 0.663 -0.719 0.099 0.62 4 C 13 0.0562 -0.1995 0.9783 0.4254 0.8912 0.1573 0.9033 -0.4073 -0.1349 -0.0059 -0.0033 0.0091 -0.787 -0.438 1.224 -0.281 -0.156 0.437 -0.262 -0.146 0.408 5 C 13 0.1508 0.1119 0.9822 0.3702 0.9149 -0.1611 0.9166 -0.3879 -0.0965 -0.0042 -0.0017 0.0059 -0.566 -0.222 0.788 -0.202 -0.079 0.281 -0.189 -0.074 0.263 6 C 13 -0.232 -0.4401 0.8674 0.9128 -0.4066 0.0379 0.336 0.8006 0.4961 -0.0012 -7.0E-4 0.0019 -0.632 -0.396 1.028 -0.226 -0.141 0.367 -0.211 -0.132 0.343 7 H 1 0.1951 0.4208 0.8859 0.9524 -0.2968 -0.0688 0.234 0.8572 -0.4588 -0.001 -8.0E-4 0.0018 -0.54 -0.423 0.964 -0.193 -0.151 0.344 -0.18 -0.141 0.321 8 H 1 0.0748 -0.271 0.9597 0.3923 0.8928 0.2215 0.9168 -0.3599 -0.1731 -0.0337 -0.0281 0.0618 -1.299 -1.085 2.384 -0.463 -0.387 0.851 -0.433 -0.362 0.795 9 N 14 0.1768 0.2076 0.9621 0.3154 0.914 -0.2551 0.9323 -0.3486 -0.0961 -0.0361 -0.0309 0.067 -1.394 -1.19 2.584 -0.497 -0.425 0.922 -0.465 -0.397 0.862 10 N 14 0.9268 -0.3403 -0.159 0.3104 0.9322 -0.186 0.2115 0.123 0.9696 -0.0022 -2.0E-4 0.0024 -1.181 -0.093 1.274 -0.421 -0.033 0.455 -0.394 -0.031 0.425 11 H 1 0.8583 -0.5011 -0.1105 0.5106 0.8556 0.0856 0.0516 -0.1299 0.9902 -0.0025 -5.0E-4 0.003 -1.359 -0.26 1.618 -0.485 -0.093 0.577 -0.453 -0.087 0.54 12 H 1 0.9721 0.2342 0.0109 -0.0163 0.0212 0.9996 -0.2339 0.9719 -0.0244 -0.0659 -0.024 0.0899 -2.541 -0.927 3.468 -0.907 -0.331 1.237 -0.848 -0.309 1.157 13 N 14 -0.5652 -0.49 0.6637 0.541 0.3872 0.7466 -0.6228 0.781 0.0463 -0.1094 -0.0942 0.2036 -4.22 -3.632 7.852 -1.506 -1.296 2.802 -1.408 -1.212 2.619 14 N 14 -0.6536 0.7501 0.1007 0.5416 0.3707 0.7544 -0.5286 -0.5476 0.6486 -0.0277 -8.0E-4 0.0285 -3.72 -0.108 3.828 -1.327 -0.038 1.366 -1.241 -0.036 1.277 15 C 13 -0.6629 0.7462 0.0608 -0.4148 -0.4337 0.7999 0.6233 0.505 0.597 -0.041 -0.002 0.043 -5.501 -0.264 5.765 -1.963 -0.094 2.057 -1.835 -0.088 1.923 16 C 13 0.5852 0.6175 -0.5255 0.4531 0.2884 0.8435 -0.6725 0.7317 0.111 -0.0606 -0.0485 0.1091 -2.338 -1.869 4.207 -0.834 -0.667 1.501 -0.78 -0.623 1.403 17 N 14 0.644 0.561 0.5201 -0.355 -0.3832 0.8527 -0.6777 0.7338 0.0476 -0.0964 -0.074 0.1703 -3.717 -2.852 6.57 -1.326 -1.018 2.344 -1.24 -0.951 2.191 18 N 14 0.9055 -0.3922 0.1619 0.4217 0.7899 -0.4452 0.0467 0.4714 0.8807 -0.0653 0.0199 0.0453 -7.017 2.142 4.874 -2.504 0.764 1.739 -2.341 0.715 1.626 19 I 127 -0.329 -0.1926 0.9245 0.289 0.9115 0.2927 0.899 -0.3635 0.2442 -0.151 -0.1497 0.3007 -20.259 -20.094 40.353 -7.229 -7.17 14.399 -6.758 -6.703 13.46 20 C 13 -0.3197 0.7103 -0.6271 0.6168 0.6584 0.4313 0.7192 -0.2489 -0.6486 -0.0064 -0.0057 0.012 -0.855 -0.758 1.613 -0.305 -0.271 0.576 -0.285 -0.253 0.538 21 C 13 0.3903 0.9207 0.0078 0.4029 -0.1784 0.8977 0.8278 -0.3472 -0.4406 -0.0032 -0.001 0.0042 -1.692 -0.528 2.221 -0.604 -0.189 0.792 -0.564 -0.176 0.741 22 H 1 0.3502 0.8117 -0.4674 0.9209 -0.2073 0.3299 -0.1709 0.546 0.8202 -0.0034 -0.0023 0.0056 -1.8 -1.205 3.005 -0.642 -0.43 1.072 -0.6 -0.402 1.002 23 H 1 0.2949 0.8687 0.398 0.818 -0.4448 0.3648 -0.4939 -0.2179 0.8418 -0.0032 -0.0022 0.0054 -1.727 -1.176 2.903 -0.616 -0.42 1.036 -0.576 -0.392 0.968 24 H 1 -0.1432 -0.6067 0.7819 0.7872 -0.5487 -0.2815 0.5998 0.5752 0.5562 -0.0039 -0.0026 0.0065 -0.523 -0.345 0.869 -0.187 -0.123 0.31 -0.175 -0.115 0.29 25 C 13 0.4158 0.6446 -0.6416 0.8513 -0.5241 0.0251 0.3201 0.5566 0.7666 -0.0036 -6.0E-4 0.0043 -1.931 -0.34 2.271 -0.689 -0.121 0.81 -0.644 -0.113 0.757 26 H 1 -0.2936 -0.4763 0.8288 -0.5655 0.7856 0.2512 0.7707 0.3949 0.5 -0.0029 -0.0013 0.0042 -1.551 -0.688 2.239 -0.553 -0.246 0.799 -0.517 -0.23 0.747 27 H 1 0.0065 -0.1472 0.9891 0.8406 -0.5349 -0.0851 0.5416 0.832 0.1202 -0.0036 -0.001 0.0047 -1.945 -0.537 2.482 -0.694 -0.192 0.886 -0.649 -0.179 0.828 28 H 1 0.2761 0.6565 0.702 0.9562 -0.1136 -0.2698 -0.0974 0.7457 -0.6591 -0.0044 -0.0036 0.008 -0.591 -0.483 1.074 -0.211 -0.172 0.383 -0.197 -0.161 0.358 29 C 13 0.1416 0.6168 0.7743 0.93 0.185 -0.3174 -0.3391 0.765 -0.5475 -0.003 -0.001 0.0041 -1.617 -0.55 2.167 -0.577 -0.196 0.773 -0.539 -0.184 0.723 30 H 1 0.2039 0.7904 0.5776 0.9598 -0.2776 0.0411 -0.1928 -0.546 0.8153 -0.0036 -7.0E-4 0.0043 -1.9 -0.37 2.269 -0.678 -0.132 0.81 -0.634 -0.123 0.757 31 H 1 4.44478403e+00 4.31138842e+00 2.55875432e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 6 6 5 6 6 6 1 1 7 7 1 1 7 7 6 6 7 7 53 6 6 1 1 1 6 1 1 1 6 1 1 1 -0.000099338 -0.000095083 -0.000457932 0.000925022 0.000846129 0.000560650 -0.019978486 0.012639329 0.005114167 -0.000142022 -0.000072174 0.000053400 0.000149672 -0.000039238 -0.000033073 0.000085571 0.000001969 -0.000000227 -0.000064793 0.000024584 0.000008097 -0.000032408 0.000012919 0.000007549 -0.000315090 0.000138478 0.000081454 0.000115085 -0.000041524 -0.000049902 0.000057715 -0.000041697 -0.000017746 0.000092501 -0.000013797 0.000001501 -0.000680470 -0.000497424 0.000172855 0.000418242 0.000256554 0.000128777 0.000618018 0.000642355 -0.000604559 0.031415901 0.026532424 0.026354284 -0.000627281 -0.000649051 0.000607322 -0.032051849 -0.027067246 -0.026967547 0.029745747 -0.016147474 -0.001905246 -0.009664821 0.003591040 -0.003057683 0.000004417 -0.000009052 0.000008969 0.000012418 0.000002602 -0.000006787 0.000002872 -0.000004610 0.000002007 -0.000004659 0.000001195 -0.000002680 0.000008047 -0.000015474 -0.000006483 -0.000009790 0.000009768 -0.000006179 -0.000000199 -0.000001911 0.000013523 0.000008233 -0.000001078 -0.000002603 0.000015560 0.000004223 -0.000001756 0.000001114 -0.000004781 0.000008862 -0.000006492 0.000000580 -0.000000915 0.000001564 -0.000002535 -0.000002099 0.032051849 0.008371731 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7977 0.8112 0.8115 0.8127 0.8139 0.8150 0.8152 0.8163 0.8171 0.8173 0.8173 0.8167 0.8172 0.8174 0.8174 0.8174 0.8164 0.8176 0.8176 0.8174 0.8170 0.8173 0.8172 0.8174 0.8174 0.8174 0.8174 0.8174 0.8179 0.8179 0.8172 0.8172 0.8172 0.8171 0.8172 0.8172 open 1 1 1 -1077.26666693249 -1077.26667237006 -0.000005437574 -1077.26667264636 -0.000000276297 -1077.26667265021 -0.000000003852 -1077.26667265097 -0.000000000765 -1077.26667265109 -0.000000000114 -1077.26667265112 -0.000000000035 -1077.26667265114 -0.000000000020 -1077.26667265114 0.000000000004 -1077.26667265114 -0.000000000006 -1077.26667265115 -0.000000000010 -1077.26667265 11 0.8172 8.850104905264e+02 -5.484126375030e+03 1.999759211128e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572591534 LenY= 1572459324 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.8172 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C B C C C H H N N H H N N C C N N I C C H H H C H H H C H H H 13 13 11 13 13 13 1 1 14 14 1 1 14 14 13 13 14 14 127 13 13 1 1 1 13 1 1 1 13 1 1 1 0.01770 0.01773 0.06417 -0.02973 -0.00055 -0.00055 -0.00016 -0.00016 0.01095 0.01095 -0.00058 -0.00058 -0.01498 -0.01496 -0.01563 -0.01564 0.01153 0.01154 0.00028 0.17915 -0.01804 0.01415 0.00256 0.00249 -0.01805 0.00256 0.01414 0.00248 -0.01823 0.01399 0.00248 0.00248 19.90289 19.93232 92.04382 -33.42576 -0.61662 -0.61776 -0.69380 -0.69347 3.53660 3.53675 -2.59378 -2.59389 -4.84115 -4.83484 -17.56785 -17.57977 3.72650 3.72941 0.24786 201.40046 -20.27866 63.25106 11.46152 11.11328 -20.28863 11.45476 63.21592 11.10417 -20.48912 62.54698 11.08231 11.08586 7.10185 7.11235 32.84352 -11.92714 -0.22003 -0.22043 -0.24757 -0.24745 1.26195 1.26200 -0.92552 -0.92557 -1.72744 -1.72519 -6.26865 -6.27290 1.32971 1.33075 0.08844 71.86469 -7.23593 22.56955 4.08976 3.96549 -7.23949 4.08734 22.55701 3.96224 -7.31103 22.31832 3.95444 3.95571 6.63889 6.64871 30.70251 -11.14963 -0.20568 -0.20606 -0.23143 -0.23132 1.17968 1.17973 -0.86519 -0.86523 -1.61483 -1.61273 -5.86000 -5.86398 1.24303 1.24400 0.08268 67.17996 -6.76423 21.09828 3.82315 3.70699 -6.76756 3.82090 21.08656 3.70395 -6.83443 20.86343 3.69666 3.69785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 0.047247 0.047284 0.115133 -0.009827 0.008791 0.008786 -0.000573 -0.000573 0.073513 0.073518 -0.001780 -0.001781 -0.045445 -0.045302 -0.007663 -0.007662 0.037597 0.037624 -0.071860 0.560822 0.000251 0.003032 -0.005185 -0.003305 -0.000117 -0.005216 0.002827 -0.003397 -0.007589 -0.001475 -0.003205 -0.003265 0.020176 0.020197 -0.043535 0.000949 -0.003543 -0.003540 0.000827 0.000827 -0.034030 -0.034030 -0.001426 -0.001427 0.043873 0.043825 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0.009408 -0.007433 0.007449 -0.001097 0.001050 -0.000030 0.000327 -0.011433 -0.006144 -0.001309 -0.002829 0.011485 0.001012 0.006180 0.002930 -0.000060 -0.000037 -0.001545 0.001724 -0.001114 0.001170 0.000014 -0.000003 0.000282 -0.000281 0.001217 -0.001217 0.000879 -0.000873 -0.000964 0.000963 -0.000907 0.000902 -0.009873 0.009869 0.008762 -0.008731 0.000010 -0.000117 -0.005646 -0.002746 -0.002215 -0.007827 0.005109 0.001476 0.002469 0.008033 0.000515 0.000272 -0.005852 0.006386 0.5202 0.5846 0.6226 -0.4042 -0.4737 0.7825 0.7523 -0.6587 -0.0101 -0.0716 -0.0648 0.1364 -9.603 -8.7 18.304 -3.427 -3.104 6.531 -3.203 -2.902 6.105 1 C 13 -0.5201 -0.5849 0.6224 0.4043 0.4733 0.7826 0.7523 -0.6587 0.0097 -0.0716 -0.0649 0.1365 -9.612 -8.708 18.319 -3.43 -3.107 6.537 -3.206 -2.905 6.111 2 C 13 6.0E-4 9.0E-4 1.0 0.347 0.9379 -0.001 0.9379 -0.347 -2.0E-4 -0.0716 -0.0687 0.1403 -12.259 -11.761 24.02 -4.374 -4.197 8.571 -4.089 -3.923 8.012 3 B 11 0.9029 -0.4298 -2.0E-4 0.4298 0.9029 2.0E-4 1.0E-4 -3.0E-4 1.0 -0.013 0.0041 0.0089 -1.742 0.551 1.191 -0.622 0.197 0.425 -0.581 0.184 0.397 4 C 13 0.0036 -0.1554 0.9878 0.1414 0.978 0.1533 0.9899 -0.1392 -0.0255 -0.0053 -0.0038 0.009 -0.71 -0.504 1.214 -0.253 -0.18 0.433 -0.237 -0.168 0.405 5 C 13 -0.0032 0.1553 0.9879 0.1415 0.978 -0.1533 0.9899 -0.1393 0.0251 -0.0053 -0.0038 0.009 -0.71 -0.503 1.213 -0.253 -0.18 0.433 -0.237 -0.168 0.405 6 C 13 -0.1479 -0.5311 0.8343 0.9859 -0.1459 0.0819 0.0783 0.8347 0.5452 -0.0011 -6.0E-4 0.0016 -0.563 -0.307 0.87 -0.201 -0.11 0.311 -0.188 -0.102 0.29 7 H 1 0.148 0.5309 0.8344 0.9859 -0.1459 -0.0821 0.0781 0.8348 -0.545 -0.0011 -6.0E-4 0.0016 -0.563 -0.307 0.87 -0.201 -0.11 0.311 -0.188 -0.102 0.29 8 H 1 -0.0223 -0.2193 0.9754 0.1502 0.9638 0.2201 0.9884 -0.1514 -0.0114 -0.0397 -0.0365 0.0761 -1.529 -1.406 2.935 -0.546 -0.502 1.047 -0.51 -0.469 0.979 9 N 14 0.0226 0.2193 0.9754 0.1502 0.9638 -0.2202 0.9884 -0.1515 0.0111 -0.0397 -0.0365 0.0761 -1.529 -1.406 2.936 -0.546 -0.502 1.048 -0.51 -0.469 0.979 10 N 14 0.9763 0.2151 0.0256 -0.2159 0.9567 0.1952 0.0175 -0.1961 0.9804 -0.0018 -0.0016 0.0034 -0.955 -0.859 1.814 -0.341 -0.307 0.647 -0.319 -0.287 0.605 11 H 1 0.9767 0.2132 -0.0256 -0.2141 0.9572 -0.1948 -0.017 0.1957 0.9805 -0.0018 -0.0016 0.0034 -0.955 -0.86 1.815 -0.341 -0.307 0.648 -0.319 -0.287 0.605 12 H 1 0.9794 0.0757 0.1874 -0.1872 -0.0099 0.9823 -0.0762 0.9971 -0.0045 -0.0478 0.0034 0.0444 -1.842 0.13 1.713 -0.657 0.046 0.611 -0.615 0.043 0.571 13 N 14 0.979 0.077 -0.1888 0.1886 0.0108 0.982 -0.0776 0.997 0.0039 -0.0477 0.0033 0.0444 -1.838 0.127 1.711 -0.656 0.045 0.611 -0.613 0.042 0.571 14 N 14 0.7529 -0.6576 -0.0264 0.4219 0.4516 0.7862 -0.505 -0.603 0.6175 -0.0247 -4.0E-4 0.025 -3.309 -0.048 3.358 -1.181 -0.017 1.198 -1.104 -0.016 1.12 15 C 13 0.753 -0.6576 0.0259 -0.4216 -0.4517 0.7863 0.5053 0.6029 0.6174 -0.0247 -4.0E-4 0.025 -3.312 -0.048 3.36 -1.182 -0.017 1.199 -1.105 -0.016 1.121 16 C 13 0.517 0.6769 -0.524 0.3601 0.3833 0.8505 0.7765 -0.6284 -0.0456 -0.0545 -0.0408 0.0953 -2.102 -1.573 3.675 -0.75 -0.561 1.311 -0.701 -0.525 1.226 17 N 14 0.5172 0.6767 0.5239 -0.3598 -0.3835 0.8506 0.7765 -0.6284 0.0451 -0.0545 -0.0408 0.0954 -2.104 -1.574 3.678 -0.751 -0.562 1.312 -0.702 -0.525 1.227 18 N 14 0.9533 -0.3021 3.0E-4 -3.0E-4 -0.0 1.0 0.3021 0.9533 1.0E-4 -0.0833 0.041 0.0424 -8.957 4.405 4.552 -3.196 1.572 1.624 -2.988 1.469 1.519 19 I 127 -0.0074 -0.0192 0.9998 0.3457 0.9381 0.0206 0.9383 -0.3458 3.0E-4 -0.3418 -0.3416 0.6834 -45.861 -45.843 91.704 -16.364 -16.358 32.722 -15.298 -15.292 30.589 20 C 13 -0.0332 0.9444 0.3272 0.8117 -0.1655 0.5601 -0.5831 -0.2842 0.7611 -0.0087 -0.0085 0.0173 -1.174 -1.142 2.316 -0.419 -0.408 0.826 -0.392 -0.381 0.772 21 C 13 0.2952 0.8019 0.5194 0.6254 -0.5731 0.5295 0.7223 0.1685 -0.6707 -0.0062 -0.0027 0.0089 -3.288 -1.449 4.736 -1.173 -0.517 1.69 -1.097 -0.483 1.58 22 H 1 0.5175 0.8429 0.1474 0.8524 -0.5229 -0.0027 -0.0748 -0.127 0.9891 -0.0064 -0.0049 0.0113 -3.41 -2.597 6.007 -1.217 -0.927 2.143 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-0.3144 0.9491 0.018 -0.0062 -0.0026 0.0088 -3.301 -1.388 4.688 -1.178 -0.495 1.673 -1.101 -0.463 1.564 30 H 1 -0.1099 0.4181 0.9017 0.9481 -0.2284 0.2215 0.2985 0.8792 -0.3713 -0.0065 -0.0046 0.0111 -3.48 -2.443 5.923 -1.242 -0.872 2.113 -1.161 -0.815 1.976 31 H 1 PT62750.700S 2024-09-26T11:34:12.000 -14.56603 -14.56601 -14.44229 -14.44222 -14.43134 -14.43128 -10.41665 -10.39770 -10.39707 -10.37208 -10.37194 -10.34956 -10.33122 -10.33116 -10.30495 -10.30483 -10.30119 -6.93140 -6.87210 -4.95224 -4.93958 -4.93903 -1.98589 -1.98245 -1.98194 -1.97110 -1.97110 -1.20215 -1.06272 -1.06222 -0.99271 -0.98878 -0.95333 -0.92290 -0.92137 -0.81762 -0.80804 -0.79439 -0.79229 -0.77590 -0.75378 -0.72631 -0.71898 -0.64447 -0.64052 -0.63795 -0.61460 -0.61044 -0.59574 -0.58445 -0.55573 -0.54094 -0.54027 -0.53332 -0.52823 -0.49094 -0.48476 -0.48239 -0.46721 -0.46023 -0.44969 -0.44728 -0.44387 -0.43986 -0.43927 -0.43128 -0.42212 -0.42148 -0.39317 -0.37097 -0.36823 -0.35414 -0.34931 -0.31805 -0.31382 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3.08604 3.12926 3.13344 3.13372 3.13737 3.14974 3.15467 3.27591 3.33548 3.39383 3.52811 3.55208 3.58942 3.66234 3.69730 18.93942 18.97127 19.67565 56.67509 -14.56539 -14.56537 -14.44142 -14.44135 -14.43173 -14.43166 -10.41720 -10.39763 -10.39700 -10.37069 -10.37056 -10.34177 -10.33167 -10.33161 -10.30535 -10.30523 -10.30159 -6.93193 -6.86985 -4.95384 -4.93958 -4.93903 -1.98692 -1.98333 -1.98281 -1.97097 -1.97096 -1.20139 -1.06082 -1.06021 -0.99126 -0.98723 -0.95255 -0.92230 -0.90813 -0.81294 -0.80669 -0.79241 -0.79029 -0.77556 -0.75705 -0.72414 -0.71808 -0.64400 -0.63816 -0.62379 -0.61040 -0.60797 -0.59537 -0.58421 -0.54066 -0.53749 -0.53672 -0.53174 -0.51908 -0.48833 -0.48051 -0.47812 -0.46272 -0.45978 -0.44612 -0.44571 -0.44218 -0.43593 -0.43546 -0.42461 -0.42097 -0.41947 -0.38916 -0.36947 -0.36549 -0.34945 -0.34068 -0.31882 -0.31468 -0.05819 0.01602 0.03869 0.04912 0.05539 0.09458 0.11093 0.11803 0.12452 0.13420 0.14608 0.15445 0.17481 0.17795 0.18136 0.19394 0.19408 0.19505 0.20146 0.21716 0.22230 0.22427 0.23013 0.23356 0.24601 0.26160 0.26505 0.26948 0.27355 0.27958 0.28465 0.28963 0.32371 0.32687 0.35093 0.35809 0.37250 0.38218 0.39391 0.40159 0.42933 0.44653 0.45371 0.45613 0.46595 0.47712 0.48008 0.48779 0.49615 0.50358 0.51318 0.52443 0.53394 0.53752 0.54192 0.56281 0.57241 0.57561 0.58179 0.59118 0.59412 0.59864 0.61146 0.62375 0.63571 0.63724 0.65483 0.66397 0.66724 0.67036 0.69347 0.69403 0.69531 0.69822 0.70793 0.71485 0.72077 0.72737 0.73145 0.74048 0.74676 0.75021 0.75964 0.76828 0.76878 0.77200 0.77382 0.77841 0.78345 0.78484 0.78783 0.79548 0.80181 0.80878 0.80982 0.81722 0.81795 0.82104 0.82507 0.83411 0.85134 0.85906 0.88562 0.90792 0.92489 0.96538 0.98288 0.99156 1.00628 1.01223 1.01396 1.03003 1.03421 1.04652 1.06615 1.07008 1.07169 1.10100 1.11270 1.12473 1.13194 1.13603 1.16190 1.17446 1.19353 1.20877 1.21150 1.21353 1.22235 1.23245 1.24510 1.25270 1.28415 1.29754 1.33203 1.33716 1.34353 1.36281 1.37294 1.39067 1.39229 1.44935 1.46862 1.47029 1.51264 1.52153 1.53390 1.54659 1.54736 1.56127 1.61291 1.61646 1.61987 1.63221 1.64215 1.65514 1.66166 1.66292 1.68607 1.69551 1.70276 1.71401 1.72944 1.74744 1.76256 1.78238 1.78905 1.79431 1.83561 1.83605 1.85244 1.85723 1.87309 1.87479 1.90130 1.90261 1.91177 1.91379 1.92607 1.92948 1.93893 1.97050 1.97453 1.97464 1.97492 1.98182 2.00997 2.01883 2.04976 2.06355 2.06786 2.06885 2.07423 2.11412 2.16658 2.17733 2.19174 2.20509 2.22697 2.24776 2.24857 2.25112 2.27894 2.28077 2.29609 2.34785 2.35798 2.35965 2.37492 2.37697 2.39342 2.40878 2.42496 2.44078 2.44791 2.44849 2.47464 2.52063 2.52142 2.56933 2.58939 2.62245 2.62373 2.62490 2.64715 2.71113 2.71276 2.71474 2.72933 2.75239 2.77332 2.77504 2.79792 2.80698 2.82481 2.85179 2.87839 2.90061 2.91701 2.95563 2.95955 2.96518 2.96701 2.96983 2.99496 3.00542 3.00567 3.01868 3.07791 3.08689 3.12986 3.13541 3.13581 3.13874 3.15222 3.15528 3.27701 3.33608 3.39435 3.52915 3.55294 3.59003 3.66272 3.69827 18.93947 18.97133 19.67167 56.67502 2-A. 2.87928689e+00 4.74224510e+00 5.42883412e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.3184 12.0536 0.0014 14.1014 -148.0841 -109.6265 -136.7365 -31.1844 0.0008 0.0038 -16.6018 21.8559 -5.2541 -31.1844 0.0008 0.0038 243.0627 197.5655 -0.0948 76.8981 72.9807 0.0096 73.3586 73.5531 0.0397 0.0225 -5681.7955 -2812.0369 -1112.5652 -494.1177 -0.0746 -341.9097 -0.0704 -0.2070 0.1196 -1739.4089 -1289.9400 -708.8017 0.0948 0.1841 -198.1087 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1077.2666727 0.817238 0. 0.750911 6.488E-9 6.949E-7 -18.4083015,22.0209705,-3.6126691,-17.9508414,2.2360251,-2.7763678 C01 [X(C11H13B1I1N6)] 3.5381265 4.2404355 -0.5287243 0.000000094 -0.000000416 0.000000125 0.000000310 -0.000000229 -0.000000407 -0.000001262 -0.000000375 -0.000001939 -0.000000429 0.000000676 -0.000000253 -0.000000796 -0.000000183 0.000000094 -0.000000806 -0.000000325 -0.000000056 -0.000000846 -0.000000088 0.000000040 -0.000000826 -0.000000070 0.000000021 -0.000000244 -0.000000553 -0.000000296 -0.000000366 -0.000000283 0.000000493 -0.000000586 -0.000000199 0.000000065 -0.000000438 -0.000000267 -0.000000025 0.000000242 -0.000000882 0.000000537 0.000000508 -0.000000892 -0.000000163 0.000000267 -0.000000641 -0.000000045 0.000000115 -0.000000927 -0.000000071 0.000000330 -0.000000808 0.000000020 0.000000652 -0.000000531 0.000000206 0.000000168 0.000000114 0.000003545 -0.000001353 0.000000884 -0.000002276 0.000000361 0.000000271 -0.000000212 0.000000256 0.000000841 0.000000030 0.000000148 0.000000485 -0.000000173 -0.000000175 0.000000936 0.000000111 0.000001867 -0.000000016 0.000000250 0.000000095 0.000000378 0.000000261 0.000000276 0.000000724 0.000000269 0.000000073 0.000000833 -0.000000284 0.000000853 0.000000341 0.000000386 0.000000625 0.000000461 0.000000024 0.000000452 0.000000312 -0.000000122 0.000000434 0.000000430 -0.000000157 353.8733699999999 AuxInfo=1/0/N:5,6,15,16,1,2,4,3,19,17,18,9,10,14,13;21,25,29,20/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.4,10.1,11.1,14.2,15.2;4.3/rA:32nC3C3B4C3C3C3HHNNHHN2N2C2C2N1N1IC3CHHHCHHHCHHH/rB:s1;;s3;;s5;s5;s6;s4s5;s4s6;s9;s10;s2s3;s1s3;s1;s2;s15;s16;s3;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:-2.6674,-.4087,1.0678;-2.6849,-.5799,-.4202;-1.1694,.8583,.1505;-.7128,2.3513,-.0266;-.0585,4.4465,.4094;-.0743,4.2911,-.9418;.1978,5.3047,1.0218;.1655,4.9872,-1.7388;-.4621,3.241,.9429;-.4869,2.997,-1.1783;-.5614,3.0019,1.9247;-.6081,2.5416,-2.0776;-1.8259,.1887,-.9993;-1.7973,.4691,1.4373;-3.526,-1.1305,1.9756;-3.5623,-1.4867,-1.1203;-4.2258,-1.7123,2.6902;-4.277,-2.2137,-1.6677;1.0964,-.2577,.2522;3.421,-1.4926,.3686;4.0545,-1.1243,-.9443;5.0493,-1.6074,-1.0123;3.4588,-1.4726,-1.8001;4.2072,-.0394,-1.0384;4.0545,-.8845,1.589;3.4587,-1.0658,2.495;5.0492,-1.3462,1.7465;4.2071,.1988,1.4779;2.9996,-2.9291,.5046;3.9049,-3.5649,.5649;2.4124,-3.1017,1.4179;2.4124,-3.2701,-.36; Gaussian 16 GINC-BERON208 GRUFOR coments ES64L-G16RevC.02 90 C1[X(C11H13BIN6)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.8733699999999 AuxInfo=1/0/N:5,6,15,16,1,2,4,3,19,17,18,9,10,14,13;21,25,29,20/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.4,10.1,11.1,14.2,15.2;4.3/rA:32nC3C3B4C3C3C3HHNNHHN2N2C2C2N1N1IC3CHHHCHHHCHHH/rB:s1;;s3;;s5;s5;s6;s4s5;s4s6;s9;s10;s2s3;s1s3;s1;s2;s15;s16;s3;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:-2.6674,-.4087,1.0678;-2.6848,-.5799,-.4202;-1.1694,.8583,.1505;-.7128,2.3513,-.0266;-.0585,4.4465,.4094;-.0743,4.2911,-.9418;.1978,5.3047,1.0218;.1655,4.9872,-1.7388;-.4621,3.241,.9429;-.4869,2.997,-1.1783;-.5614,3.0019,1.9247;-.6081,2.5416,-2.0776;-1.8259,.1887,-.9993;-1.7973,.4691,1.4373;-3.526,-1.1305,1.9756;-3.5623,-1.4867,-1.1203;-4.2258,-1.7123,2.6902;-4.277,-2.2137,-1.6677;1.0964,-.2577,.2522;3.421,-1.4926,.3686;4.0545,-1.1243,-.9443;5.0493,-1.6074,-1.0123;3.4588,-1.4726,-1.8001;4.2072,-.0394,-1.0384;4.0545,-.8845,1.589;3.4587,-1.0658,2.495;5.0492,-1.3462,1.7465;4.2071,.1988,1.4779;2.9996,-2.9291,.5046;3.9049,-3.5649,.5649;2.4124,-3.1017,1.4179;2.4124,-3.2701,-.36; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 12 11 12 12 12 1 1 14 14 1 1 14 14 12 12 14 14 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 14.0030740 14.0030740 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 3 0 0 0 1 1 2 2 1 1 2 2 0 0 2 2 5 0 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 4.5500000 4.5500000 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "5_TS_tBuI.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 9 10 15 16 19 20 20 20 21 21 21 25 25 25 29 29 29 2 14 15 13 16 4 13 14 19 9 10 6 7 9 8 10 11 12 17 18 20 21 25 29 22 23 24 26 27 28 30 31 32 1.4979 1.29 1.443 1.29 1.443 1.5713 1.4837 1.4837 2.5277 1.3395 1.3395 1.3602 1.085 1.3787 1.085 1.3787 1.0153 1.0153 1.1571 1.1571 2.6348 1.5035 1.5035 1.5033 1.1079 1.0994 1.0996 1.0994 1.1079 1.0996 1.1078 1.0994 1.0994 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 14 1 1 13 4 4 4 13 13 14 3 3 9 6 6 7 5 5 8 4 4 5 4 4 6 2 1 3 19 19 19 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 20 20 20 30 30 31 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 13 14 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 14 15 15 13 16 16 13 14 19 14 19 19 9 10 10 7 9 9 8 10 10 5 11 11 6 12 12 3 3 20 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 111.724 124.1149 124.1597 111.7236 124.1147 124.1602 118.0343 118.0325 99.4158 111.4973 103.2118 103.2164 127.1488 127.1513 105.6992 130.8276 106.328 122.8433 130.8277 106.328 122.8432 110.8187 121.6797 127.4973 110.8186 121.6803 127.4968 102.4493 102.4491 178.2335 102.6165 102.5957 101.8049 115.6045 115.5421 115.5412 108.9761 111.9534 112.017 107.4954 107.474 108.7274 111.9549 108.9746 112.0185 107.4975 108.7208 107.4771 108.9242 112.0166 112.0209 107.5301 107.5326 108.621 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A55 A56 A57 A58 1 2 1 2 15 16 15 16 17 18 17 18 18 17 18 17 -1 -1 -2 -2 179.1783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.1777 180.3505 179.649 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 14 14 15 15 2 15 1 16 13 13 14 14 19 19 4 14 19 4 13 19 4 13 14 3 3 10 10 3 3 9 9 7 7 9 9 6 6 7 7 5 5 8 8 3 3 3 19 19 19 25 25 25 29 29 29 19 19 19 21 21 21 29 29 29 19 19 19 21 21 21 25 25 25 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 14 14 13 13 4 4 4 4 4 4 13 13 13 14 14 14 19 19 19 9 9 9 9 10 10 10 10 6 6 6 6 9 9 9 9 10 10 10 10 20 20 20 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 13 16 13 16 3 3 3 3 9 10 9 10 9 10 2 2 2 1 1 1 20 20 20 5 11 5 11 6 12 6 12 8 10 8 10 4 11 4 11 4 12 4 12 21 25 29 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 -0.0006 -179.5776 179.5771 0.0001 -2.3588 178.0638 2.3596 -178.0637 159.6425 -20.7213 20.7163 -159.6475 -89.823 89.8132 -145.3378 -3.896 106.2777 145.3382 3.8957 -106.2751 178.8187 -59.2904 56.9282 178.8433 -0.4581 -0.8555 179.8431 -178.8432 0.4573 0.8556 -179.8439 0.0003 -179.618 179.6184 0.0001 0.5383 179.789 -179.8056 -0.555 -0.5384 -179.7881 179.8053 0.5556 122.3889 -117.3604 2.5099 -179.2746 -60.5001 61.9383 69.9281 -171.2973 -48.8589 -69.4396 49.335 171.7734 60.4824 179.2595 -61.9497 171.2919 -69.931 48.8598 -49.34 69.4371 -171.772 -179.9855 -61.1629 61.186 69.6989 -171.4784 -49.1295 -69.6948 49.1278 171.4767 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.04063 0.00000 0.00065 0.00224 0.00296 0.00298 0.00298 0.00876 0.00938 0.01097 0.01309 0.01323 0.01723 0.02110 0.02161 0.02406 0.02971 0.03463 0.03572 0.03715 0.03759 0.04202 0.04215 0.04309 0.04357 0.04402 0.04503 0.04547 0.04553 0.05553 0.05649 0.05708 0.06633 0.07153 0.07523 0.08176 0.08398 0.09859 0.10527 0.10706 0.11270 0.11500 0.11519 0.12012 0.12023 0.12414 0.12454 0.13809 0.13840 0.14146 0.14441 0.15444 0.15537 0.16712 0.16758 0.18140 0.19516 0.21697 0.24202 0.24764 0.27160 0.28874 0.29890 0.31007 0.31016 0.32417 0.32867 0.32891 0.34205 0.34601 0.34753 0.34800 0.34829 0.34856 0.34968 0.35868 0.37060 0.37765 0.38517 0.38626 0.43169 0.46136 0.47502 0.47717 0.49399 0.58721 0.60152 0.67599 1.29786 1.29875 R21 R9 D15 D18 D10 1 -0.69155 0.59091 -0.14887 0.14886 0.11186 D11 D9 D12 R7 R8 Angle between quadratic step and forces= 87.36 degrees. 1 2 3 0.00044940 0.00000410 0.00000000 0.00000085 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.83065 2.43769 2.72693 2.43770 2.72693 2.96930 2.80385 2.80386 4.77675 2.53135 2.53135 2.57032 2.05040 2.60536 2.05040 2.60536 1.91860 1.91859 2.18657 2.18657 4.97902 2.84121 2.84118 2.84075 2.09364 2.07758 2.07800 2.07757 2.09364 2.07798 2.09353 2.07750 2.07750 1.94995 2.16621 2.16699 1.94995 2.16621 2.16700 2.06009 2.06006 1.73513 1.94599 1.80139 1.80147 2.21916 2.21921 1.84480 2.28337 1.85577 2.14402 2.28337 1.85577 2.14402 1.93415 2.12371 2.22525 1.93415 2.12372 2.22524 1.78808 1.78807 3.11076 1.79100 1.79063 1.77683 2.01768 2.01659 2.01657 1.90199 1.95396 1.95507 1.87615 1.87578 1.89765 1.95398 1.90197 1.95509 1.87619 1.89754 1.87583 1.90109 1.95506 1.95513 1.87675 1.87680 1.89579 3.12725 3.12724 3.14771 3.13547 -0.00001 -3.13422 3.13421 0.00000 -0.04117 3.10780 0.04118 -3.10780 2.78629 -0.36166 0.36157 -2.78637 -1.56771 1.56754 -2.53662 -0.06800 1.85490 2.53663 0.06799 -1.85485 3.12098 -1.03481 0.99358 3.12140 -0.00800 -0.01493 3.13885 -3.12140 0.00798 0.01493 -3.13887 0.00000 -3.13493 3.13493 0.00000 0.00940 3.13791 -3.13820 -0.00969 -0.00940 -3.13789 3.13819 0.00970 2.13609 -2.04833 0.04381 -3.12893 -1.05593 1.08103 1.22048 -2.98970 -0.85275 -1.21195 0.86106 2.99801 1.05562 3.12867 -1.08123 2.98961 -1.22053 0.85276 -0.86115 1.21191 -2.99799 -3.14134 -1.06749 1.06790 1.21648 -2.99286 -0.85747 -1.21640 0.85744 2.99283 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00005 -0.00005 -0.00005 -0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00002 0.01700 0.01703 0.01702 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.01736 -0.01736 -0.01735 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00005 -0.00005 -0.00005 -0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00002 0.01700 0.01703 0.01702 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.01736 -0.01736 -0.01735 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 2.83066 2.43770 2.72693 2.43770 2.72693 2.96931 2.80385 2.80386 4.77674 2.53135 2.53135 2.57032 2.05040 2.60536 2.05040 2.60536 1.91860 1.91859 2.18657 2.18657 4.97903 2.84121 2.84118 2.84075 2.09364 2.07758 2.07800 2.07757 2.09364 2.07799 2.09353 2.07750 2.07750 1.94995 2.16621 2.16700 1.94995 2.16621 2.16700 2.06010 2.06004 1.73514 1.94599 1.80142 1.80143 2.21915 2.21922 1.84480 2.28337 1.85577 2.14402 2.28337 1.85577 2.14402 1.93415 2.12371 2.22525 1.93415 2.12373 2.22524 1.78808 1.78808 3.11076 1.79099 1.79065 1.77682 2.01768 2.01659 2.01657 1.90199 1.95395 1.95506 1.87615 1.87578 1.89765 1.95398 1.90197 1.95509 1.87618 1.89754 1.87583 1.90109 1.95506 1.95513 1.87675 1.87680 1.89579 3.12725 3.12724 3.14771 3.13547 -0.00000 -3.13422 3.13422 0.00000 -0.04117 3.10780 0.04117 -3.10780 2.78624 -0.36171 0.36152 -2.78643 -1.56771 1.56753 -2.53661 -0.06799 1.85488 2.53664 0.06799 -1.85487 3.13797 -1.01779 1.01061 3.12140 -0.00800 -0.01493 3.13885 -3.12140 0.00799 0.01493 -3.13887 0.00000 -3.13493 3.13493 0.00000 0.00940 3.13791 -3.13820 -0.00968 -0.00940 -3.13790 3.13820 0.00970 2.11873 -2.06568 0.02645 -3.12893 -1.05592 1.08103 1.22046 -2.98971 -0.85276 -1.21196 0.86105 2.99800 1.05561 3.12866 -1.08124 2.98960 -1.22054 0.85275 -0.86116 1.21189 -2.99800 -3.14136 -1.06751 1.06788 1.21647 -2.99286 -0.85748 -1.21640 0.85745 2.99283 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.001590 0.000449 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.838940e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 9 10 15 16 19 20 20 20 21 21 21 25 25 25 29 29 29 2 14 15 13 16 4 13 14 19 9 10 6 7 9 8 10 11 12 17 18 20 21 25 29 22 23 24 26 27 28 30 31 32 1.4979 1.29 1.443 1.29 1.443 1.5713 1.4837 1.4837 2.5277 1.3395 1.3395 1.3602 1.085 1.3787 1.085 1.3787 1.0153 1.0153 1.1571 1.1571 2.6348 1.5035 1.5035 1.5033 1.1079 1.0994 1.0996 1.0994 1.1079 1.0996 1.1078 1.0994 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 14 1 1 13 4 4 4 13 13 14 3 3 9 6 6 7 5 5 8 4 4 5 4 4 6 2 1 3 19 19 19 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 20 20 20 30 30 31 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 13 14 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 14 15 15 13 16 16 13 14 19 14 19 19 9 10 10 7 9 9 8 10 10 5 11 11 6 12 12 3 3 20 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 111.724 124.1149 124.1597 111.7236 124.1147 124.1602 118.0343 118.0325 99.4158 111.4973 103.2118 103.2164 127.1488 127.1513 105.6992 130.8276 106.328 122.8433 130.8277 106.328 122.8432 110.8187 121.6797 127.4973 110.8186 121.6803 127.4968 102.4493 102.4491 178.2335 102.6165 102.5957 101.8049 115.6045 115.5421 115.5412 108.9761 111.9534 112.017 107.4954 107.474 108.7274 111.9549 108.9746 112.0185 107.4975 108.7208 107.4771 108.9242 112.0166 112.0209 107.5301 107.5326 108.621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 A56 A57 1 2 1 15 16 15 17 18 17 18 17 18 -1 -1 -2 179.1783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.1777 180.3505 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 14 14 15 15 2 15 1 16 13 13 14 14 19 19 4 14 19 4 13 19 4 13 14 3 3 10 10 3 3 9 9 7 7 9 9 6 6 7 7 5 5 8 8 3 3 3 19 19 19 25 25 25 29 29 29 19 19 19 21 21 21 29 29 29 19 19 19 21 21 21 25 25 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 14 14 13 13 4 4 4 4 4 4 13 13 13 14 14 14 19 19 19 9 9 9 9 10 10 10 10 6 6 6 6 9 9 9 9 10 10 10 10 20 20 20 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 13 16 13 16 3 3 3 3 9 10 9 10 9 10 2 2 2 1 1 1 20 20 20 5 11 5 11 6 12 6 12 8 10 8 10 4 11 4 11 4 12 4 12 21 25 29 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 -0.0006 -179.5776 179.5771 0.0001 -2.3588 178.0638 2.3596 -178.0637 159.6425 -20.7213 20.7163 -159.6475 -89.823 89.8132 -145.3378 -3.896 106.2777 145.3382 3.8957 -106.2751 178.8187 -59.2904 56.9282 178.8433 -0.4581 -0.8555 179.8431 -178.8432 0.4573 0.8556 -179.8439 0.0003 -179.618 179.6184 0.0001 0.5383 179.789 -179.8056 -0.555 -0.5384 -179.7881 179.8053 0.5556 122.3889 -117.3604 2.5099 -179.2746 -60.5001 61.9383 69.9281 -171.2973 -48.8589 -69.4396 49.335 171.7734 60.4824 179.2595 -61.9497 171.2919 -69.931 48.8598 -49.34 69.4371 -171.772 -179.9855 -61.1629 61.186 69.6989 -171.4784 -49.1295 -69.6948 49.1278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 363 A 343 A 343 608 363 76 75 1522.1119612428 32 32 32 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219605188 0.000000 1.497918 0.000000 2.165806 2.165807 0.000000 3.554677 3.554692 1.571288 0.000000 5.550902 5.731517 3.765129 2.237838 0.000000 5.731519 5.550971 3.765141 2.237837 1.360157 0.000000 6.391741 6.709501 4.732758 3.263564 1.085023 2.226436 0.000000 6.709526 6.391842 4.732777 3.263563 2.226436 1.085023 2.778903 0.000000 4.266026 4.625773 2.608718 1.339534 1.378699 2.192084 2.168107 3.261080 0.000000 4.625818 4.266123 2.608747 1.339534 2.192085 1.378699 3.261080 2.168106 2.135360 0.000000 4.098988 4.778785 2.848231 2.062426 2.153076 3.180509 2.587366 4.229695 1.015277 3.103850 0.000000 4.778904 4.099164 2.848288 2.062431 3.180507 2.153071 4.229692 2.587357 3.103852 1.015277 4.028879 0.000000 2.310452 1.289978 1.483733 2.619523 4.820422 4.460992 5.861171 5.247625 3.866332 3.116275 4.250027 2.860291 0.000000 1.289972 2.310453 1.483740 2.619505 4.460912 4.820395 5.247521 5.861155 3.116180 3.866346 2.860132 4.250094 2.452843 0.000000 1.443031 2.598214 3.583283 4.903664 6.751248 7.058255 7.495889 8.052962 5.437248 6.018271 5.086087 6.198907 3.671689 2.415947 0.000000 2.598209 1.443028 3.583282 4.903683 7.058267 6.751347 8.052948 7.496033 6.018228 5.437369 6.198779 5.086299 2.415955 3.671684 3.116572 0.000000 2.600039 3.651219 4.732832 6.019558 7.778120 8.152713 8.461107 9.153281 6.461686 7.149972 6.019793 7.342647 4.794405 3.496559 1.157084 3.874389 0.000000 3.651210 2.600036 4.732832 6.019582 8.152735 7.778239 9.153273 8.461280 7.149931 6.461821 7.342515 6.020027 3.496572 4.794397 3.874379 1.157085 4.386872 0.000000 3.854088 3.854039 2.527748 3.187165 4.846461 4.846413 5.686902 5.686816 3.891924 3.891831 4.021280 4.021110 3.210194 3.210289 5.009780 5.009699 6.032021 6.031934 0.000000 6.223513 6.223852 5.161919 5.658589 6.883361 6.883616 7.551090 7.551562 6.149366 6.149815 6.203310 6.204146 5.676929 5.676314 7.139584 7.140200 7.994491 7.995275 2.634784 0.000000 7.052999 6.781608 5.693714 5.970720 7.055718 6.809804 7.750653 7.287401 6.558764 6.137127 6.823730 6.038490 6.025468 6.515702 8.123394 7.627431 9.061961 8.433472 3.306530 1.503503 0.000000 8.081489 7.824495 6.789915 7.060028 8.047321 7.813260 8.686281 8.238132 7.596351 7.202529 7.832664 7.096078 7.105887 7.562225 9.093374 8.613040 9.987324 9.368846 4.364140 2.138056 1.107905 0.000000 6.847397 6.359650 5.536925 5.930373 7.231047 6.814574 8.032982 7.251037 6.716778 5.994297 7.075075 5.720986 5.597199 6.471234 7.947319 7.053883 8.903568 7.772273 3.356903 2.169137 1.099410 1.780032 0.000000 7.199444 6.940753 5.579110 5.562848 6.357291 6.090407 6.991383 6.487843 6.040591 5.592253 6.385023 5.561313 6.037472 6.514671 8.371140 7.903495 9.371025 8.780857 3.374952 2.170090 1.099630 1.779965 1.787230 0.000000 6.758858 7.039075 5.691697 5.983948 6.835747 7.087865 7.314546 7.789385 6.151152 6.583902 6.043459 6.849917 6.513846 6.008234 7.594313 8.106668 8.394171 9.043543 3.306095 1.503487 2.544557 2.877265 3.490953 2.764144 0.000000 6.324413 6.817481 5.533354 5.952861 6.863363 7.279376 7.306695 8.087540 6.027446 6.750329 5.747428 7.103550 6.458430 5.576783 7.004272 7.908338 7.714189 8.859235 3.356137 2.169135 3.490956 3.888967 4.314335 3.754777 1.099402 0.000000 7.802939 8.068308 6.788068 7.072222 7.837856 8.078108 8.264201 8.724068 7.215458 7.620109 7.100500 7.857705 7.560593 7.089838 8.580953 9.077206 9.330129 9.969262 4.363774 2.138023 2.877263 2.771090 3.888938 3.189398 1.107905 1.780049 0.000000 6.913507 7.190867 5.577069 5.576953 6.113919 6.397786 6.507960 7.043423 5.598466 6.076078 5.549413 6.427766 6.521806 6.010662 7.862300 8.363913 8.731391 9.364517 3.374535 2.170088 2.764166 3.189400 3.754825 2.527503 1.099622 1.787143 1.779994 0.000000 6.227783 6.219947 5.643641 6.476691 7.985052 7.979494 8.712897 8.702486 7.088458 7.078628 7.062222 7.043591 5.938747 5.952171 6.926934 6.912270 7.646238 7.627546 3.289750 1.503258 2.543491 2.872109 2.764834 3.491340 2.543464 2.764855 2.872036 3.491323 0.000000 7.308207 7.301063 6.744228 7.528253 8.939523 8.934208 9.624041 9.613949 8.095300 8.086085 8.057302 8.039822 7.026979 7.039120 7.945705 7.932029 8.605700 8.587934 4.350042 2.137131 2.873369 2.762050 3.189069 3.884696 2.873309 3.189058 2.761930 3.884654 1.107847 0.000000 5.760180 5.976654 5.487899 6.448939 8.006093 8.148897 8.702279 8.969002 6.979838 7.234638 6.808425 7.293021 5.885000 5.520208 6.281818 6.689354 6.900432 7.420038 3.343470 2.169666 3.490849 3.884775 3.755585 4.316452 2.764365 2.529791 3.184694 3.757380 1.099366 1.780345 0.000000 6.002563 5.763940 5.489391 6.440373 8.138982 7.980816 8.963353 8.667908 7.235656 6.953562 7.307624 6.771211 5.507770 5.910427 6.730313 6.281343 7.469704 6.897366 3.343806 2.169717 2.764473 3.184840 2.529856 3.757492 3.490856 3.755605 3.884734 4.316488 1.099363 1.780371 1.785788 0.000000 C11H13BIN6(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.8733699999999 AuxInfo=1/0/N:5,6,15,16,1,2,4,3,19,17,18,9,10,14,13;21,25,29,20/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.4,10.1,11.1,14.2,15.2;4.3/rA:32nC3C3B4C3C3C3HHNNHHN2N2C2C2N1N1IC3CHHHCHHHCHHH/rB:s1;;s3;;s5;s5;s6;s4s5;s4s6;s9;s10;s2s3;s1s3;s1;s2;s15;s16;s3;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:-2.5684,-.9882,.7491;-2.5687,-.988,-.7488;-1.2761,.5801,0;-1.043,2.134,.0002;-.6987,4.2379,.6805;-.6989,4.2381,-.6797;-.567,5.0482,1.3899;-.5675,5.0486,-1.389;-.9194,2.9333,1.0679;-.9198,2.9336,-1.0674;-.9775,2.5712,2.0147;-.9781,2.5717,-2.0142;-1.8341,-.0413,-1.2263;-1.8336,-.0415,1.2265;-3.3077,-1.9266,1.5585;-3.3083,-1.9263,-1.5581;-3.9115,-2.6822,2.1937;-3.9123,-2.6817,-2.1932;1.1287,-.1988,-.0006;3.6091,-1.0876,.0003;4.1751,-.4828,-1.2544;5.2293,-.805,-1.3658;3.6319,-.8133,-2.1513;4.1675,.6163,-1.222;4.1537,-.5381,1.2895;3.5956,-.9069,2.1619;5.206,-.8653,1.4045;4.1462,.5614,1.3048;3.4024,-2.5762,-.0337;4.391,-3.0762,-.0363;2.8515,-2.936,.847;2.8665,-2.8973,-.9383; 0.3153806 0.2105216 0.1539949 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 359 359 359 359 359 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -1077.26667265115 -1077.26667265 1 0.8172 8.850104905282e+02 -5.484126374405e+03 1.999759210502e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572591534 LenY= 1572459324 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.8172 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 9642 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 4.08D-14 1.01D-09 XBig12= 4.99D+02 1.70D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 4.08D-14 1.01D-09 XBig12= 4.64D+01 1.43D+00. 96 vectors produced by pass 2 Test12= 4.08D-14 1.01D-09 XBig12= 3.08D+00 2.76D-01. 96 vectors produced by pass 3 Test12= 4.08D-14 1.01D-09 XBig12= 7.78D-02 6.11D-02. 96 vectors produced by pass 4 Test12= 4.08D-14 1.01D-09 XBig12= 1.65D-03 8.23D-03. 96 vectors produced by pass 5 Test12= 4.08D-14 1.01D-09 XBig12= 2.30D-05 7.73D-04. 96 vectors produced by pass 6 Test12= 4.08D-14 1.01D-09 XBig12= 3.00D-07 6.72D-05. 72 vectors produced by pass 7 Test12= 4.08D-14 1.01D-09 XBig12= 2.97D-09 6.29D-06. 31 vectors produced by pass 8 Test12= 4.08D-14 1.01D-09 XBig12= 2.16D-11 5.97D-07. 5 vectors produced by pass 9 Test12= 4.08D-14 1.01D-09 XBig12= 1.77D-13 3.65D-08. 3 vectors produced by pass 10 Test12= 4.08D-14 1.01D-09 XBig12= 2.46D-15 3.87D-09. 2 vectors produced by pass 11 Test12= 4.08D-14 1.01D-09 XBig12= 8.87D-17 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 785 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 409.454 4.491 230.765 0.018 0.001 161.034 331.404 19.338 240.347 0.013 -0.002 201.123 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C B C C C H H N N H H N N C C N N I C C H H H C H H H C H H H 13 13 11 13 13 13 1 1 14 14 1 1 14 14 13 13 14 14 127 13 13 1 1 1 13 1 1 1 13 1 1 1 0.01770 0.01773 0.06417 -0.02973 -0.00055 -0.00055 -0.00016 -0.00016 0.01095 0.01095 -0.00058 -0.00058 -0.01498 -0.01496 -0.01563 -0.01564 0.01153 0.01154 0.00028 0.17915 -0.01804 0.01415 0.00256 0.00249 -0.01805 0.00256 0.01414 0.00248 -0.01823 0.01399 0.00248 0.00248 19.90287 19.93226 92.04379 -33.42574 -0.61662 -0.61775 -0.69380 -0.69347 3.53660 3.53675 -2.59378 -2.59389 -4.84113 -4.83484 -17.56781 -17.57971 3.72649 3.72939 0.24786 201.40053 -20.27868 63.25107 11.46154 11.11328 -20.28864 11.45474 63.21593 11.10418 -20.48913 62.54699 11.08231 11.08586 7.10184 7.11233 32.84351 -11.92713 -0.22003 -0.22043 -0.24757 -0.24745 1.26195 1.26200 -0.92552 -0.92557 -1.72744 -1.72519 -6.26863 -6.27288 1.32970 1.33074 0.08844 71.86472 -7.23594 22.56955 4.08976 3.96549 -7.23949 4.08734 22.55702 3.96225 -7.31103 22.31832 3.95444 3.95571 6.63888 6.64869 30.70250 -11.14963 -0.20568 -0.20606 -0.23143 -0.23132 1.17968 1.17973 -0.86519 -0.86523 -1.61483 -1.61273 -5.85999 -5.86396 1.24302 1.24399 0.08268 67.17999 -6.76424 21.09828 3.82316 3.70699 -6.76756 3.82089 21.08657 3.70396 -6.83444 20.86343 3.69666 3.69784 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 0.047247 0.047283 0.115133 -0.009827 0.008791 0.008786 -0.000573 -0.000573 0.073513 0.073518 -0.001780 -0.001781 -0.045445 -0.045302 -0.007663 -0.007662 0.037597 0.037624 -0.071860 0.560822 0.000251 0.003032 -0.005185 -0.003305 -0.000117 -0.005216 0.002827 -0.003397 -0.007589 -0.001475 -0.003205 -0.003265 0.020176 0.020197 -0.043535 0.000949 -0.003543 -0.003540 0.000827 0.000827 -0.034030 -0.034030 -0.001426 -0.001427 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3.55294 3.59003 3.66272 3.69827 18.93947 18.97133 19.67167 56.67502 2-A. 2.87928680e+00 4.74224527e+00 5.42396249e-04 4.09454017e+02 4.49059415e+00 2.30764593e+02 1.84796547e-02 8.37455435e-04 1.61033598e+02 -338.6546 -0.0008 -0.0004 -0.0001 1.8587 3.0948 6.9337 7.7359 21.1602 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -338.6546 7.6058 21.1511 25.0885 33.5639 43.2080 59.1696 60.8567 76.9015 104.0300 130.6000 176.8138 179.0328 185.5579 199.0365 206.4009 216.0233 250.6229 250.6437 262.9153 309.5492 368.7523 374.8586 392.7352 393.2097 455.7914 483.2235 531.3796 554.1578 597.8389 632.6116 678.2488 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1077.2666727 0.817238 0. 0.750911 9.589E-10 6.951E-7 0.2401438 0.2604965 -1077.0061762 -1077.005232 -1077.0822036 -18.4083028,22.020971,-3.6126683,-17.9508422,2.2360278,-2.776368 C01 [X(C11H13B1I1N6)] 3.5381264 4.2404356 -0.5287248 -0.6699547 0.1337571 0.0555733 -1.0563626 0.3576555 0.0850103 -1.357579 0.0329197 0.5212935 -0.6368692 0.1203454 -0.0577399 -0.7187837 0.3415071 -0.026254 1.5893198 0.0024895 0.504565 -1.6916115 0.5122491 -0.0353222 0.4747592 0.4159142 -0.0106255 -0.0302328 -0.0111668 0.3729137 0.2859191 0.1210528 -0.0132802 -0.4682174 1.0996831 -0.0819683 0.0544622 -0.0886978 0.350593 -0.0606355 -0.024158 -0.0592945 0.1065226 -0.1025077 -0.1600307 -0.0495076 0.1743809 0.1095827 -0.0582493 -0.01308 0.0674773 0.1196484 -0.0950567 0.204842 0.0273816 -0.126537 0.0997388 0.1519828 -0.0274067 0.0036098 -0.0167983 0.1014259 0.0012772 -0.0044684 0.0061682 0.0988605 0.1520897 -0.027784 0.0015014 -0.0155129 0.0997613 -0.0011044 0.0069606 -0.0057382 0.1004184 -0.1277011 -0.0187327 0.0621863 0.039333 -0.3889609 0.1231038 0.0648034 -0.3927474 -0.4417434 -0.1308652 -0.0244176 -0.0651361 0.0196103 -0.3320222 -0.1489691 -0.0795221 0.3680658 -0.4955767 0.2319885 -0.0065966 -0.0101233 -0.038686 0.2545389 0.0132076 -0.037339 0.0818931 0.3543948 0.2332927 -0.0053517 0.0145385 -0.028866 0.2387109 0.0143797 0.0481377 -0.0549349 0.3689224 0.8785364 -0.2066877 0.0716417 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0.000000384 0.000000621 0.000000463 0.000000024 0.000000454 0.000000312 -0.000000125 0.000000437 0.000000431 -0.000000152 353.8733699999999 AuxInfo=1/0/N:5,6,15,16,1,2,4,3,19,17,18,9,10,14,13;21,25,29,20/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.4,10.1,11.1,14.2,15.2;4.3/rA:32nC3C3B4C3C3C3HHNNHHN2N2C2C2N1N1IC3CHHHCHHHCHHH/rB:s1;;s3;;s5;s5;s6;s4s5;s4s6;s9;s10;s2s3;s1s3;s1;s2;s15;s16;s3;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:-2.6674,-.4087,1.0678;-2.6849,-.5799,-.4202;-1.1694,.8583,.1505;-.7128,2.3513,-.0266;-.0585,4.4465,.4094;-.0743,4.2911,-.9418;.1978,5.3047,1.0218;.1655,4.9872,-1.7388;-.4621,3.241,.9429;-.4869,2.997,-1.1783;-.5614,3.0019,1.9247;-.6081,2.5416,-2.0776;-1.8259,.1887,-.9993;-1.7973,.4691,1.4373;-3.526,-1.1305,1.9756;-3.5623,-1.4867,-1.1203;-4.2258,-1.7123,2.6902;-4.277,-2.2137,-1.6677;1.0964,-.2577,.2522;3.421,-1.4926,.3686;4.0545,-1.1243,-.9443;5.0493,-1.6074,-1.0123;3.4588,-1.4726,-1.8001;4.2072,-.0394,-1.0384;4.0545,-.8845,1.589;3.4587,-1.0658,2.495;5.0492,-1.3462,1.7465;4.2071,.1988,1.4779;2.9996,-2.9291,.5046;3.9049,-3.5649,.5649;2.4124,-3.1017,1.4179;2.4124,-3.2701,-.36; Gaussian 16 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 90 C1[X(C11H13BIN6)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprintgfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.8733699999999 AuxInfo=1/0/N:5,6,15,16,1,2,4,3,19,17,18,9,10,14,13;21,25,29,20/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.4,10.1,11.1,14.2,15.2;4.3/rA:32nC3C3B4C3C3C3HHNNHHN2N2C2C2N1N1IC3CHHHCHHHCHHH/rB:s1;;s3;;s5;s5;s6;s4s5;s4s6;s9;s10;s2s3;s1s3;s1;s2;s15;s16;s3;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:-2.6674,-.4087,1.0678;-2.6848,-.5799,-.4202;-1.1694,.8583,.1505;-.7128,2.3513,-.0266;-.0585,4.4465,.4094;-.0743,4.2911,-.9418;.1978,5.3047,1.0218;.1655,4.9872,-1.7388;-.4621,3.241,.9429;-.4869,2.997,-1.1783;-.5614,3.0019,1.9247;-.6081,2.5416,-2.0776;-1.8259,.1887,-.9993;-1.7973,.4691,1.4373;-3.526,-1.1305,1.9756;-3.5623,-1.4867,-1.1203;-4.2258,-1.7123,2.6902;-4.277,-2.2137,-1.6677;1.0964,-.2577,.2522;3.421,-1.4926,.3686;4.0545,-1.1243,-.9443;5.0493,-1.6074,-1.0123;3.4588,-1.4726,-1.8001;4.2072,-.0394,-1.0384;4.0545,-.8845,1.589;3.4587,-1.0658,2.495;5.0492,-1.3462,1.7465;4.2071,.1988,1.4779;2.9996,-2.9291,.5046;3.9049,-3.5649,.5649;2.4124,-3.1017,1.4179;2.4124,-3.2701,-.36; chk=5_TS_tBuI.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 12 11 12 12 12 1 1 14 14 1 1 14 14 12 12 14 14 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 14.0030740 14.0030740 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 3 0 0 0 1 1 2 2 1 1 2 2 0 0 2 2 5 0 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 4.5500000 4.5500000 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "5_TS_tBuI.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 902 A 790 A 790 1248 902 76 75 1522.1119612428 32 32 32 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219605188 0.000000 1.497918 0.000000 2.165806 2.165807 0.000000 3.554677 3.554692 1.571288 0.000000 5.550902 5.731517 3.765129 2.237838 0.000000 5.731519 5.550971 3.765141 2.237837 1.360157 0.000000 6.391741 6.709501 4.732758 3.263564 1.085023 2.226436 0.000000 6.709526 6.391842 4.732777 3.263563 2.226436 1.085023 2.778903 0.000000 4.266026 4.625773 2.608718 1.339534 1.378699 2.192084 2.168107 3.261080 0.000000 4.625818 4.266123 2.608747 1.339534 2.192085 1.378699 3.261080 2.168106 2.135360 0.000000 4.098988 4.778785 2.848231 2.062426 2.153076 3.180509 2.587366 4.229695 1.015277 3.103850 0.000000 4.778904 4.099164 2.848288 2.062431 3.180507 2.153071 4.229692 2.587357 3.103852 1.015277 4.028879 0.000000 2.310452 1.289978 1.483733 2.619523 4.820422 4.460992 5.861171 5.247625 3.866332 3.116275 4.250027 2.860291 0.000000 1.289972 2.310453 1.483740 2.619505 4.460912 4.820395 5.247521 5.861155 3.116180 3.866346 2.860132 4.250094 2.452843 0.000000 1.443031 2.598214 3.583283 4.903664 6.751248 7.058255 7.495889 8.052962 5.437248 6.018271 5.086087 6.198907 3.671689 2.415947 0.000000 2.598209 1.443028 3.583282 4.903683 7.058267 6.751347 8.052948 7.496033 6.018228 5.437369 6.198779 5.086299 2.415955 3.671684 3.116572 0.000000 2.600039 3.651219 4.732832 6.019558 7.778120 8.152713 8.461107 9.153281 6.461686 7.149972 6.019793 7.342647 4.794405 3.496559 1.157084 3.874389 0.000000 3.651210 2.600036 4.732832 6.019582 8.152735 7.778239 9.153273 8.461280 7.149931 6.461821 7.342515 6.020027 3.496572 4.794397 3.874379 1.157085 4.386872 0.000000 3.854088 3.854039 2.527748 3.187165 4.846461 4.846413 5.686902 5.686816 3.891924 3.891831 4.021280 4.021110 3.210194 3.210289 5.009780 5.009699 6.032021 6.031934 0.000000 6.223513 6.223852 5.161919 5.658589 6.883361 6.883616 7.551090 7.551562 6.149366 6.149815 6.203310 6.204146 5.676929 5.676314 7.139584 7.140200 7.994491 7.995275 2.634784 0.000000 7.052999 6.781608 5.693714 5.970720 7.055718 6.809804 7.750653 7.287401 6.558764 6.137127 6.823730 6.038490 6.025468 6.515702 8.123394 7.627431 9.061961 8.433472 3.306530 1.503503 0.000000 8.081489 7.824495 6.789915 7.060028 8.047321 7.813260 8.686281 8.238132 7.596351 7.202529 7.832664 7.096078 7.105887 7.562225 9.093374 8.613040 9.987324 9.368846 4.364140 2.138056 1.107905 0.000000 6.847397 6.359650 5.536925 5.930373 7.231047 6.814574 8.032982 7.251037 6.716778 5.994297 7.075075 5.720986 5.597199 6.471234 7.947319 7.053883 8.903568 7.772273 3.356903 2.169137 1.099410 1.780032 0.000000 7.199444 6.940753 5.579110 5.562848 6.357291 6.090407 6.991383 6.487843 6.040591 5.592253 6.385023 5.561313 6.037472 6.514671 8.371140 7.903495 9.371025 8.780857 3.374952 2.170090 1.099630 1.779965 1.787230 0.000000 6.758858 7.039075 5.691697 5.983948 6.835747 7.087865 7.314546 7.789385 6.151152 6.583902 6.043459 6.849917 6.513846 6.008234 7.594313 8.106668 8.394171 9.043543 3.306095 1.503487 2.544557 2.877265 3.490953 2.764144 0.000000 6.324413 6.817481 5.533354 5.952861 6.863363 7.279376 7.306695 8.087540 6.027446 6.750329 5.747428 7.103550 6.458430 5.576783 7.004272 7.908338 7.714189 8.859235 3.356137 2.169135 3.490956 3.888967 4.314335 3.754777 1.099402 0.000000 7.802939 8.068308 6.788068 7.072222 7.837856 8.078108 8.264201 8.724068 7.215458 7.620109 7.100500 7.857705 7.560593 7.089838 8.580953 9.077206 9.330129 9.969262 4.363774 2.138023 2.877263 2.771090 3.888938 3.189398 1.107905 1.780049 0.000000 6.913507 7.190867 5.577069 5.576953 6.113919 6.397786 6.507960 7.043423 5.598466 6.076078 5.549413 6.427766 6.521806 6.010662 7.862300 8.363913 8.731391 9.364517 3.374535 2.170088 2.764166 3.189400 3.754825 2.527503 1.099622 1.787143 1.779994 0.000000 6.227783 6.219947 5.643641 6.476691 7.985052 7.979494 8.712897 8.702486 7.088458 7.078628 7.062222 7.043591 5.938747 5.952171 6.926934 6.912270 7.646238 7.627546 3.289750 1.503258 2.543491 2.872109 2.764834 3.491340 2.543464 2.764855 2.872036 3.491323 0.000000 7.308207 7.301063 6.744228 7.528253 8.939523 8.934208 9.624041 9.613949 8.095300 8.086085 8.057302 8.039822 7.026979 7.039120 7.945705 7.932029 8.605700 8.587934 4.350042 2.137131 2.873369 2.762050 3.189069 3.884696 2.873309 3.189058 2.761930 3.884654 1.107847 0.000000 5.760180 5.976654 5.487899 6.448939 8.006093 8.148897 8.702279 8.969002 6.979838 7.234638 6.808425 7.293021 5.885000 5.520208 6.281818 6.689354 6.900432 7.420038 3.343470 2.169666 3.490849 3.884775 3.755585 4.316452 2.764365 2.529791 3.184694 3.757380 1.099366 1.780345 0.000000 6.002563 5.763940 5.489391 6.440373 8.138982 7.980816 8.963353 8.667908 7.235656 6.953562 7.307624 6.771211 5.507770 5.910427 6.730313 6.281343 7.469704 6.897366 3.343806 2.169717 2.764473 3.184840 2.529856 3.757492 3.490856 3.755605 3.884734 4.316488 1.099363 1.780371 1.785788 0.000000 C11H13BIN6(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.8733699999999 AuxInfo=1/0/N:5,6,15,16,1,2,4,3,19,17,18,9,10,14,13;21,25,29,20/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.4,10.1,11.1,14.2,15.2;4.3/rA:32nC3C3B4C3C3C3HHNNHHN2N2C2C2N1N1IC3CHHHCHHHCHHH/rB:s1;;s3;;s5;s5;s6;s4s5;s4s6;s9;s10;s2s3;s1s3;s1;s2;s15;s16;s3;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:-2.5684,-.9882,.7491;-2.5687,-.988,-.7488;-1.2761,.5801,0;-1.043,2.134,.0002;-.6987,4.2379,.6805;-.6989,4.2381,-.6797;-.567,5.0482,1.3899;-.5675,5.0486,-1.389;-.9194,2.9333,1.0679;-.9198,2.9336,-1.0674;-.9775,2.5712,2.0147;-.9781,2.5717,-2.0142;-1.8341,-.0413,-1.2263;-1.8336,-.0415,1.2265;-3.3077,-1.9266,1.5585;-3.3083,-1.9263,-1.5581;-3.9115,-2.6822,2.1937;-3.9123,-2.6817,-2.1932;1.1287,-.1988,-.0006;3.6091,-1.0876,.0003;4.1751,-.4828,-1.2544;5.2293,-.805,-1.3658;3.6319,-.8133,-2.1513;4.1675,.6163,-1.222;4.1537,-.5381,1.2895;3.5956,-.9069,2.1619;5.206,-.8653,1.4045;4.1462,.5614,1.3048;3.4024,-2.5762,-.0337;4.391,-3.0762,-.0363;2.8515,-2.936,.847;2.8665,-2.8973,-.9383; 0.3153806 0.2105216 0.1539949 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 881 881 881 881 881 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -1077.72039302527 -1077.82004293238 -0.099649907108 -1078.12870163908 -0.308658706706 -1078.12960026714 -0.000898628058 -1078.12966148043 -0.000061213284 -1078.12967397327 -0.000012492844 -1078.12967564944 -0.000001676172 -1078.12967660085 -0.000000951406 -1078.12967710073 -0.000000499882 -1078.12967748699 -0.000000386263 -1078.12967761644 -0.000000129450 -1078.12967765679 -0.000000040348 -1078.12967766704 -0.000000010252 -1078.12967767112 -0.000000004079 -1078.12967767193 -0.000000000812 -1078.12967767219 -0.000000000251 -1078.12967767221 -0.000000000023 -1078.12967767 17 0.8192 8.897915923740e+02 -5.490373097865e+03 2.000361827095e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571217580 LenY= 1570403074 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.8192 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C B C C C H H N N H H N N C C N N I C C H H H C H H H C H H H 13 13 11 13 13 13 1 1 14 14 1 1 14 14 13 13 14 14 127 13 13 1 1 1 13 1 1 1 13 1 1 1 0.00469 0.00470 0.03460 -0.02291 -0.00106 -0.00106 -0.00017 -0.00017 0.00473 0.00473 -0.00056 -0.00056 -0.00830 -0.00829 -0.01021 -0.01022 0.00309 0.00309 0.00102 0.08973 -0.01126 0.01506 0.00267 0.00259 -0.01127 0.00267 0.01505 0.00259 -0.01147 0.01488 0.00258 0.00258 5.27334 5.28680 49.63059 -25.75772 -1.19204 -1.19260 -0.75444 -0.75402 1.52892 1.52894 -2.51377 -2.51387 -2.68073 -2.67900 -11.47764 -11.48482 0.99694 0.99770 0.91934 100.87108 -12.66279 67.32243 11.95124 11.59051 -12.67118 11.94419 67.28463 11.58198 -12.89559 66.49690 11.52959 11.53585 1.88166 1.88646 17.70943 -9.19099 -0.42535 -0.42555 -0.26920 -0.26905 0.54556 0.54556 -0.89697 -0.89701 -0.95655 -0.95593 -4.09551 -4.09807 0.35573 0.35601 0.32804 35.99331 -4.51840 24.02232 4.26450 4.13578 -4.52139 4.26198 24.00883 4.13274 -4.60147 23.72775 4.11404 4.11628 1.75900 1.76349 16.55498 -8.59185 -0.39762 -0.39781 -0.25165 -0.25151 0.50999 0.51000 -0.83850 -0.83854 -0.89420 -0.89362 -3.82853 -3.83092 0.33254 0.33280 0.30666 33.64697 -4.22385 22.45635 3.98650 3.86618 -4.22665 3.98415 22.44374 3.86333 -4.30151 22.18098 3.84586 3.84794 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 0.050367 0.050403 0.117364 -0.009871 0.009147 0.009141 -0.000491 -0.000492 0.075213 0.075218 -0.001589 -0.001590 -0.045820 -0.045670 -0.007958 -0.007957 0.042307 0.042337 -0.077048 0.579224 0.000760 0.002772 -0.005348 -0.003381 0.000349 -0.005371 0.002578 -0.003465 -0.008359 -0.001514 -0.003137 -0.003196 0.020577 0.020598 -0.045021 0.000450 -0.003734 -0.003731 0.000743 0.000744 -0.034708 -0.034709 -0.001336 -0.001337 0.047419 0.047372 -0.002206 -0.002211 0.006643 0.006652 0.033123 -0.226177 -0.007425 -0.004303 -0.005514 0.003852 -0.007908 -0.005669 -0.004515 0.003163 0.017892 0.007270 0.006962 0.006427 -0.070944 -0.071001 -0.072343 0.009420 -0.005413 -0.005410 -0.000252 -0.000252 -0.040505 -0.040509 0.002925 0.002927 -0.001599 -0.001702 0.010164 0.010168 -0.048950 -0.048989 0.043924 -0.353048 0.006665 0.001531 0.010862 -0.000471 0.007559 0.011040 0.001937 0.000302 -0.009533 -0.005756 -0.003825 -0.003231 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 -0.106779 -0.106870 -0.068541 0.006141 -0.001890 -0.001890 0.000081 0.000081 -0.017437 -0.017448 -0.000106 -0.000105 -0.013126 -0.013244 0.020639 0.020655 -0.078195 -0.078255 0.038952 -0.343681 0.004673 0.000655 -0.000577 0.003849 0.004017 -0.000649 0.000360 0.003603 -0.004044 -0.003198 0.004329 0.004162 -0.003073 0.003012 -0.000046 0.000004 -0.000398 0.000393 0.000152 -0.000152 -0.001540 0.001501 0.000117 -0.000115 -0.015626 0.015660 -0.007602 0.007618 -0.001866 0.001814 -0.000031 0.000338 -0.012749 -0.005830 -0.001139 -0.002592 0.012823 0.000838 0.005865 0.002694 -0.000078 -0.000037 -0.001478 0.001660 -0.001374 0.001433 0.000014 -0.000003 0.000280 -0.000279 0.001221 -0.001220 0.000909 -0.000904 -0.000861 0.000859 0.003817 -0.003817 -0.009823 0.009819 0.009556 -0.009522 0.000010 -0.000122 -0.005793 -0.002556 -0.002118 -0.007780 0.005215 0.001387 0.002296 0.007997 0.000556 0.000256 -0.005910 0.006428 0.5161 0.5869 0.6238 -0.4056 -0.474 0.7815 0.7544 -0.6564 -0.0066 -0.0748 -0.0685 0.1433 -10.035 -9.194 19.229 -3.581 -3.281 6.861 -3.347 -3.067 6.414 1 C 13 -0.5161 -0.5872 0.6236 0.4057 0.4736 0.7817 0.7544 -0.6564 0.0062 -0.0748 -0.0686 0.1434 -10.043 -9.201 19.245 -3.584 -3.283 6.867 -3.35 -3.069 6.419 2 C 13 7.0E-4 0.0012 1.0 0.3434 0.9392 -0.0013 0.9392 -0.3434 -2.0E-4 -0.0723 -0.0701 0.1424 -12.386 -11.999 24.385 -4.42 -4.282 8.701 -4.132 -4.003 8.134 3 B 11 0.9065 -0.4223 -2.0E-4 0.4223 0.9065 2.0E-4 2.0E-4 -2.0E-4 1.0 -0.0127 0.0033 0.0094 -1.708 0.444 1.264 -0.61 0.159 0.451 -0.57 0.148 0.422 4 C 13 0.0072 -0.1524 0.9883 0.1454 0.978 0.1497 0.9893 -0.1427 -0.0292 -0.0055 -0.004 0.0094 -0.733 -0.533 1.266 -0.261 -0.19 0.452 -0.244 -0.178 0.422 5 C 13 -0.0069 0.1523 0.9883 0.1455 0.978 -0.1497 0.9893 -0.1427 0.0289 -0.0055 -0.004 0.0094 -0.732 -0.533 1.265 -0.261 -0.19 0.451 -0.244 -0.178 0.422 6 C 13 -0.1374 -0.5461 0.8264 0.9878 -0.1374 0.0734 0.0735 0.8264 0.5583 -0.0011 -5.0E-4 0.0016 -0.578 -0.262 0.84 -0.206 -0.094 0.3 -0.193 -0.087 0.28 7 H 1 0.1376 0.5459 0.8265 0.9878 -0.1374 -0.0737 0.0733 0.8265 -0.5582 -0.0011 -5.0E-4 0.0016 -0.578 -0.262 0.84 -0.206 -0.094 0.3 -0.193 -0.087 0.28 8 H 1 -0.017 -0.1993 0.9798 0.1528 0.9679 0.1995 0.9881 -0.1531 -0.014 -0.0407 -0.0373 0.0779 -1.568 -1.438 3.006 -0.56 -0.513 1.073 -0.523 -0.48 1.003 9 N 14 0.0173 0.1993 0.9798 0.1528 0.9679 -0.1996 0.9881 -0.1531 0.0137 -0.0407 -0.0373 0.0779 -1.568 -1.438 3.006 -0.56 -0.513 1.073 -0.523 -0.48 1.003 10 N 14 0.8607 0.5039 0.0728 -0.5083 0.8423 0.1791 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4.69914 4.70075 4.70158 4.70738 4.72014 4.72712 4.73055 4.74481 4.74747 4.76043 4.76262 4.76885 4.77576 4.78808 4.81416 4.82629 4.82981 4.83446 4.85180 4.86355 4.88174 4.89680 4.90144 4.90159 4.91905 4.96505 4.96736 4.97282 4.99987 5.00312 5.00871 5.01215 5.02494 5.08335 5.09395 5.11878 5.13024 5.14498 5.14778 5.14876 5.15789 5.17505 5.17921 5.22153 5.22522 5.23983 5.25433 5.25873 5.26335 5.27434 5.28090 5.28252 5.28297 5.29682 5.29898 5.31018 5.31222 5.32399 5.32622 5.36795 5.37737 5.39354 5.40615 5.40730 5.41891 5.42146 5.43769 5.44215 5.44522 5.44759 5.45903 5.49020 5.50345 5.50349 5.53026 5.54190 5.56797 5.57117 5.58315 5.58561 5.59047 5.60521 5.65301 5.66368 5.70794 5.71859 5.72080 5.72140 5.72466 5.74475 5.75175 5.75653 5.76755 5.77375 5.79147 5.79324 5.79699 5.79866 5.80177 5.82434 5.84973 5.87005 5.93784 5.98402 6.04114 6.20969 6.21314 6.28870 6.32396 6.40544 6.46453 6.74319 6.87143 6.97410 15.80893 22.80906 22.96234 23.24687 23.27001 23.47490 23.51765 23.60614 23.63165 23.63664 23.85955 23.99970 32.19330 32.26417 32.45886 32.52742 32.98172 32.99210 34.87429 34.90205 35.22990 43.30854 119.84837 2-A. 7.6332 12.0486 0.0014 14.2631 -149.8439 -110.9939 -138.2368 -32.1704 0.0011 0.0045 -16.8191 22.0310 -5.2119 -32.1704 0.0011 0.0045 251.2187 203.5003 -0.0962 80.6757 76.6394 0.0124 76.5630 76.4573 0.0391 0.0244 -5763.3670 -2844.4054 -1145.7269 -523.8248 -0.0750 -359.3297 -0.0479 -0.1901 0.1205 -1769.6588 -1316.0074 -719.2837 0.0904 0.1750 -206.0877 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON208 GRUFOR 2024-09-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1078.1296777 S2=0.819156 S2-1=0. S2A=0.750974 RMSD=7.951e-09 Dipole=3.6603563,4.2204703,-0.5278249 Quadrupole=-18.7745678,22.3537674,-3.5791996,-18.6059617,2.3164248,-2.8030958 PG=C01 [X(C11H13B1I1N6)] 0 -2.6674029142 -0.408675291 1.0677989885 0 -2.6848502169 -0.5798799354 -0.420200508 0 -1.1693723512 0.858290232 0.1505111017 0 -0.7127914687 2.3513124905 -0.0265924341 0 -0.0584890772 4.4464825507 0.4093759238 0 -0.0742658527 4.2910633147 -0.941779844 0 0.1977699875 5.3047317754 1.0217601376 0 0.1655403365 4.9871966102 -1.7387531065 0 -0.4621006711 3.2409864121 0.9429361245 0 -0.4868706573 2.9969884723 -1.1782928828 0 -0.561388313 3.0019253459 1.9246590431 0 -0.6081078666 2.5415688894 -2.0775598377 0 -1.8258728073 0.1887462012 -0.9993499376 0 -1.7973010075 0.4690795843 1.4372531873 0 -3.5259593845 -1.1305074147 1.975641617 0 -3.56226057 -1.486714284 -1.1202945638 0 -4.2258406925 -1.7122752298 2.6901741752 0 -4.2769526137 -2.2136681065 -1.6676511053 0 1.096378757 -0.2577464855 0.2522223791 0 3.4209793034 -1.4925653418 0.3685895213 0 4.0545230646 -1.124333292 -0.94425064 0 5.0492569265 -1.607374549 -1.0122848916 0 3.4587714516 -1.4725561106 -1.8001257488 0 4.2071592943 -0.0394246895 -1.0383909919 0 4.0545120562 -0.8844840248 1.5889774071 0 3.4587323263 -1.065786886 2.4949904392 0 5.0492196148 -1.3462262293 1.7464718298 0 4.2071439116 0.19880965 1.4778589747 0 2.9996390523 -2.9291414286 0.50462207 0 3.904894768 -3.5649145771 0.5648629212 0 2.412436294 -3.1016951012 1.4178715443 0 2.4124063198 -3.2701115521 -0.3599568933